JAZL/ChemGist-CHON huggingface dataset:
Compound: Tetramethylsuccinonitrile
SMILES: N#CC(C(C#N)(C)C)(C)C
InChIKey: ZVQXQPNJHRNGID-UHFFFAOYSA-N
Synonyms: Tetramethylsuccinonitrile, 3333-52-6, 2,2,3,3-Tetramethylsuccinonitrile, 2,2,3,3-Tetramethylbutanedinitrile, Butanedinitrile, tetramethyl-, TETRAMETHYLBUTANEDINITRILE, Tetramethylsuccinodinitrile, Tetramethyl succinonitrile, TMSN, Tetramethylsuccinotrile, Tetramethylsuccinic acid dinitrile, Tetramethylsukcinonitril, 2,3-Dicyano-2,3-dimethylbutane, 116XMU2GHK, CP 75475, DTXSID0026125, NSC-39746, DTXCID406125, Tetramethyl succinodinitrile, RefChem:188794, 608-859-9, Succinonitrile, tetramethyl-, MFCD00040683, NSC 39746, 2,2,3,3-Tetramethyl-succinonitrile, CCRIS 1551, Tetramethylsukcinonitril [Czech], HSDB 7193, UNII-116XMU2GHK, BRN 1752813, AI3-23333, 4-02-00-02054 (Beilstein Handbook Reference), SCHEMBL576290, CHEMBL3182970, ZVQXQPNJHRNGID-UHFFFAOYSA-, MSK15159, NSC39746, WLN: NCX1&1&X1&1&CN, Tox21_200573, BBL104218, STL558082, 2,2,3,3-tetramethyl-butanedinitrile, 2,2,3,3-Tetramethylsuccinonitrile #, AKOS003333998, FT41884, TETRAMETHYLSUCCINONITRILE [HSDB], NCGC00248713-01, NCGC00258127-01, BS-43981, ST013917, SY051169, CAS-3333-52-6, DB-337816, CS-0154962, NS00020194, 1,1,2,2-tetramethylethane-1,2-dicarbonitrile, BUTANEDINITRILE, 2,2,3,3-TETRAMETHYL-, D92309, EN300-198103, Q7706592, InChI=1/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3
Theoretical properties:
molecular_formula: C8H12N2
molecular_weight: 136.19 g/mol
exact_mass: 136.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless solid
color: Colorless solid
odor: Almost no odor
boiling_point: Sublimes (NIOSH, 2024)
melting_point: 338.9 to 340.7 °F (sublimes) (NTP, 1992)
density: 1.07 (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 75 °F (NTP, 1992)
vapor_pressure: 1.15X10-3 mm Hg at 25 °C /Estimated/
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetramethylsuccinonitrile or TMSN is an organic compound with the formula (C(CH3)2CN)2, classified as a dinitrile, and a colorless and odorless solid derived from 2,2'-azobis-isobutyronitrile, a common radical initiator in the manufacture of PVC:

[(CH3)2C(CN)]2N2  →  [(CH3)2C(CN)]2 + N2.
Because PVC is pervasive and can contain TMSN, the safety aspects of this dinitrile has generated interest.
In regards to occupational exposures, the U.S. Occupational Safety and Health Administration and the U.S. National Institute for Occupational Safety and Health have set limits for dermal exposure at 3 mg/m3 over an eight-hour time-weighted average.
Compound: SCHEMBL4049
SMILES: On1c(n[n+]([O-])c2c1cccc2)=N
InChIKey: QVMPZNRFXAKISM-UHFFFAOYSA-N
Synonyms: SCHEMBL4049
Theoretical properties:
molecular_formula: C7H8N4O2
molecular_weight: 180.16 g/mol
exact_mass: 180.06472551 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 83.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)\C)\C)/C)/C
InChIKey: SEBIKDIMAPSUBY-RTJKDTQDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol.
chembl: CROCIN is a oligosaccharide listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=C(O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C
InChIKey: PANKHBYNKQNAHN-MQQNZMFNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement.
chembl: TRANSCROCETIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: AZETIDINE
SMILES: N1CCC1
InChIKey: HONIICLYMWZJFZ-UHFFFAOYSA-N
Synonyms: AZETIDINE, 503-29-7, Azacyclobutane, Trimethylenimine, 1,3-Propylenimine, 37S883XDWR, DTXSID8060117, CHEBI:30968, RefChem:560501, DTXCID7040813, 207-963-8, Trimethylene imine, MFCD00005165, Azetidin, Azetidine, L-, UNII-37S883XDWR, Acetidine, Trimethyleneimine, Azete, tetrahydro-, EINECS 207-963-8, Azetidine, 98%, AI3-61395, SCHEMBL4083, SCHEMBL12502, SCHEMBL61422, SCHEMBL77749, SCHEMBL237047, SCHEMBL477195, SCHEMBL7464182, CHEMBL2171713, NIOSH/CM4290000, SCHEMBL10340203, SCHEMBL14604118, EBC-48193, AKOS000121515, FA34786, SB52174, BP-31278, PS-11989, DB-023025, A3257, CM42900000, NS00043094, EN300-21102, InChI=1/C3H7N/c1-2-4-3-1/h4H,1-3H, Q425376
Theoretical properties:
molecular_formula: C3H7N
molecular_weight: 57.09 g/mol
exact_mass: 57.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Azetidine is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of azetidines.
chembl: AZETIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Azetidine is a saturated heterocyclic organic compound containing three carbon atoms and one nitrogen atom. It is a liquid at room temperature with a strong odor of ammonia and is strongly basic compared to most secondary amines.
Compound: Dimethylacetylene
SMILES: C(#CC)C
InChIKey: XNMQEEKYCVKGBD-UHFFFAOYSA-N
Synonyms: Dimethylacetylene, 4-butyne, but-4-yne, RefChem:86060, 2-BUTYNE, But-2-yne, 503-17-3, Crotonylene, UN1144, MFCD00009275, LKE6D3018E, 25684-85-9, UNII-LKE6D3018E, dimethyl acetylene, 2-butyn, EINECS 207-962-2, 2-BUTINE, 2-Butyne, 99%, SCHEMBL3561, SCHEMBL18681, SCHEMBL51760, CH3C.$.CCH3, SCHEMBL231187, SCHEMBL846631, SCHEMBL968072, CHEMBL119108, DTXSID3060116, SCHEMBL15561550, AKOS015841146, UN 1144, UN-1144, InChI=1/C4H6/c1-3-4-2/h1-2H, B0951, Crotonylene [UN1144]  [Flammable liquid], NS00020653, Q209336
Theoretical properties:
molecular_formula: C4H6
molecular_weight: 54.09 g/mol
exact_mass: 54.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
flash_point: -4 °F (NFPA, 2010)
vapor_pressure: 706.0 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Butyne (dimethylacetylene, crotonylene or but-2-yne) is an alkyne with chemical formula CH3C≡CCH3.  Produced artificially, it is a colorless, volatile, pungent liquid at standard temperature and pressure.
2-Butyne is of interest to physical chemists because of its very low torsional barrier and the problem of determining that barrier using high-resolution infrared spectroscopy. Analysis of its infrared spectrum
leads to a determination that the torsional barrier is only 6 cm−1 (1.2×10−22 J or 72 J mol−1). However, it has not been determined whether the equilibrium structure is eclipsed (D3h) or staggered (D3d). Symmetry analysis using the Molecular Symmetry Group G36 shows that one would need to analyse its high resolution rotation-vibration Raman spectrum to determine its equilibrium structure. Pulsed-field-ionisation zero-kinetic-energy (PFI-ZEKE) photoelectron spectra of 2-butyne and its fully deuterated isotopomer have been recorded and analysed.
2-Butyne (dimethylethyne) forms with 5-decyne (dibutylethyne), 4-octyne (dipropylethyne) and 3-hexyne (diethylethyne) a group of symmetric alkynes.
Compound: Tautomycin
SMILES: O=C1OC(=O)C(=C1[C@H](O)CC(=O)O[C@@H]([C@H](OC)[C@H](O)CC(=O)[C@H]([C@@H](O)CC[C@H]([C@@H]2O[C@@]3(O[C@H]([C@H](C)CC3)CC[C@@H](C(=O)C)C)CC[C@@H]2C)C)C)C(C)C)C
InChIKey: RFCWHQNNCOJYTR-IRCAEPKSSA-N
Synonyms: Tautomycin, 109946-35-2, DTXSID10894179, ((1R,2R,3R,6S,7S,10R)-10-((2S,3S,6R,8S,9R)-3,9-dimethyl-8-((3S)-3-methyl-4-oxo-pentyl)-1,7-dioxaspiro(5.5)undecan-2-yl)-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl) (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate, [(1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate, RefChem:891203, DTXCID101324220, ((3R,4R,5R,8S,9S,12R)-12-((2S,3S,6R,8S,9R)-3,9-dimethyl-8-((3S)-3-methyl-4-oxopentyl)-1,7-dioxaspiro(5.5)undecan-2-yl)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl) (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate, 620-961-5, Tautomycin from Streptomyces spiroverticillatus, CHEMBL505512, AC1L99OL, CTK8E8541, SCHEMBL83891, CHEBI:9414, JEA94635, BDBM50366883, DNC014580, C05372, Q7688965
Theoretical properties:
molecular_formula: C41H66O13
molecular_weight: 767.0 g/mol
exact_mass: 766.45034216 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 21
heavy_atom_count: 54
topological_polar_surface_area: 192 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tautomycin is a carboxylic ester.
chembl: TAUTOMYCIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tautomycin is a chemical that occurs naturally in shellfish and is produced by the bacterium Streptomyces spiroverticillatus. It is a polyketide-based structure characterized by a three hydroxyl groups, two ketones, a dialkylmaleic anhydride, an ester linkage (connecting anhydride unit to polyketide chain), a spiroketal and one methyl ether among others.
Compound: Laminaran
SMILES: O1C(O[C@@H]2[C@@H](O)C(O[C@@H]([C@H]2O)CO)O)[C@H](O)[C@@H](OC3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]1CO)O
InChIKey: DBTMGCOVALSLOR-VPNXCSTESA-N
Synonyms: Laminaran, 9008-22-4, DTXSID2093823, (3R,4S,5R,6R)-4-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol, (3R,4S,5R,6R)-4-((3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3,5-triol, RefChem:152187, GlyTouCan:G72383WS, G72383WS, 232-712-4, Laminarin, Iodus 40, beta-D-Glucan, (1->3)-, EINECS 232-712-4, MFCD00466918, Laminaran from Eisenia bicyclis, SCHEMBL156574, orb1707102, DBTMGCOVALSLOR-VPNXCSTESA-N, LAMINARAN (FROM EISENIA BICYCLIS), (3R,4S,5R,6R)-4-(((3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,5-triol, NS00014295, Q423729
Theoretical properties:
molecular_formula: C18H32O16
molecular_weight: 504.4 g/mol
exact_mass: 504.16903493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 7
heavy_atom_count: 34
topological_polar_surface_area: 269 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The molecule laminarin (also known as laminaran) is a storage glucan (a polysaccharide of glucose) found in brown algae.  It is used as a carbohydrate food reserve in the same way that chrysolaminarin is used by phytoplankton, especially in diatoms.  It is created by photosynthesis and is made up of β(1→3)-glucan with β(1→6)-branches. It is a linear polysaccharide, with a β(1→3):β(1→6) ratio of 3:1. Its hydrolysis is catalyzed by enzymes such as laminarinase (EC 3.2.1.6) that breaks the β(1→3) bonds. It has been suggested that the annual production of algae laminarin amounts to 12 ± 8 gigatons, i.e., about three times the annual atmospheric CO2 increase by fossil fuel burning, that its concentration is driven by light variability and that it contributes substantially to the carbon export from surface waters, as it may account for up to half of organic carbon in sinking diatom-containing particles.
Compound: 1879-09-0
SMILES: Oc1c(cc(C)cc1C)C(C)(C)C
InChIKey: OPLCSTZDXXUYDU-UHFFFAOYSA-N
Synonyms: 1879-09-0, 2-tert-Butyl-4,6-dimethylphenol, 6-tert-Butyl-2,4-xylenol, 2,4-Dimethyl-6-tert-butylphenol, 6-tert-Butyl-2,4-dimethylphenol, Topanol A, Phenol, 2-(1,1-dimethylethyl)-4,6-dimethyl-, Prodox 340, 2,4-Xylenol, 6-tert-butyl-, DTXSID6041551, 4HZG7U1P1S, 2-methyl-6-tert-butyl-p-cresol, 2,4-Dimethyl-6-tert-butyl phenol, DTXCID4021551, 6-(1,1-DIMETHYLETHYL)-2,4-DIMETHYLPHENOL, M 24 (antioxidant), RefChem:544345, 217-533-1, 2-(tert-Butyl)-4,6-dimethylphenol, 6-t-Butyl-2,4-xylenol, 6-t-Butyl-2,4-dimethylphenol, NSC 8130, MFCD00002234, 2,4-Dimethyl-6-t-butylphenol, NSC-8130, EINECS 217-533-1, UNII-4HZG7U1P1S, BRN 1941702, 6-tert-Butyl-2,4-dimethylphenol; 2-tert-Butyl-4,6-dimethylphenol, 2-tert-butyl-4,6-dimethyl-phenol, 2, 6-tert-butyl-, 2-(1,1-dimethylethyl)-4,6-dimethyl-phenol, EC 217-533-1, SCHEMBL38838, 2-(1,1-DIMETHYLETHYL)-4,6-DIMETHYLPHENOL, 4-06-00-03442 (Beilstein Handbook Reference), orb3026038, orb3029519, SCHEMBL2576575, SCHEMBL2909254, SCHEMBL4635183, SCHEMBL5612593, CHEMBL3561934, SCHEMBL29364506, NSC8130, PDK0103, 2,4-dimethyl-6-tert-butyl-phenol, 2,4-dimethyl-6-tert.-butylphenol, MSK14664, Tox21_303705, SBB089468, phenol, 2-tert-butyl-4,6-dimethyl-, AKOS006227764, CS-W017305, PS-8555, 2-TERT-BUTYL-4,6-METHYLPHENOL, Phenol,1-dimethylethyl)-4,6-dimethyl-, 4,6-DIMETHYL-2-TERT-BUTYLPHENOL, NCGC00356939-01, WLN: QR B1 D1 F1X1&1&1, AC-10178, BP-10485, CAS-1879-09-0, DB-019984, 2-(1,1-dimethylethyl)-4,6-dimethyl-pheno, B0903, NS00001670, E83022, EN300-213022, F117100, Q4272672, InChI=1/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H
Theoretical properties:
molecular_formula: C12H18O
molecular_weight: 178.27 g/mol
exact_mass: 178.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.01 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The 1879–80 Scottish Cup – officially the Scottish Football Association Challenge Cup – was the seventh season of Scotland's most prestigious football knockout competition. With 142 entrants, this season saw the largest number of teams to compete for the trophy since its inception. Three-time defending champions Vale of Leven lost their first match in the competition for four seasons when they were knocked out in the first round, losing 4–3 to rivals Dumbarton. Queen's Park regained the trophy as they won the competition for the fourth time after beating Thornliebank 3–0 in the final on 21 February 1880.
Compound: 1-OCTENE
SMILES: C(=C)CCCCCC
InChIKey: KWKAKUADMBZCLK-UHFFFAOYSA-N
Synonyms: 1-OCTENE, Oct-1-ene, 111-66-0, Caprylene, 1-Octylene, n-1-Octene, 1-Caprylene, Octylene, alpha-Octene, alpha-Octylene, E5VK21B9RC, DTXSID6025804, NSC-8457, DTXCID705804, CHEBI:46708, RefChem:435206, 203-893-7, Octene, OCTENE-1, .alpha.-Octene, MFCD00009548, .alpha.-Octylene, NSC 8457, Neodene 8, 1-?Octene, 1-C8H16, 1-Octene, 98%, 26746-84-9, 1-Octene, analytical standard, 1-n-octene, Octene, 1-, HSDB 1084, EINECS 203-893-7, UNII-E5VK21B9RC, n-octene, AI3-28403, 1-Octene-d2, C8-9 alpha-Alkenes, CAPRYLENE [MI], 1-Octene, 97%, SHOP C8, 1-OCTENE [FHFI], 1-OCTENE [HSDB], EC 203-893-7, SCHEMBL2736, SCHEMBL15827, SCHEMBL30899, SCHEMBL63137, SCHEMBL136093, SCHEMBL193606, SCHEMBL461217, SCHEMBL976933, SCHEMBL996816, SCHEMBL1047033, SCHEMBL3660956, SCHEMBL3828013, SCHEMBL9491864, CHEMBL1376677, SCHEMBL11273036, SCHEMBL14931649, SCHEMBL21497274, NSC8457, ECA43994, Tox21_200652, BBL027759, SBB059884, STL372709, AKOS009031490, EBC-627331, MSK000115-100M, 1-Octene, purum, >=97.0% (GC), NCGC00091537-01, NCGC00091537-02, NCGC00258206-01, CAS-111-66-0, VS-08589, 1-Octene Solution in Methanol, 100ug/mL, DB-040996, NS00007609, O0041, O0251, S0338, ST51046148, EN300-19738, D91846, Q161664, InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H
Theoretical properties:
molecular_formula: C8H16
molecular_weight: 112.21 g/mol
exact_mass: 112.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 5
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 250.3 °F at 760 mmHg (USCG, 1999)
melting_point: -151 °F (USCG, 1999)
density: 0.715 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Miscible with ethanol, ether
flash_point: 70 °F (USCG, 1999)
vapor_pressure: 17.4 [mmHg]
Descriptions:
pubchem: 1-octene is an octene with an unsaturation C-1.
chebi: An octene with an unsaturation C-1.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Octene is an organic compound with a formula CH2CHC6H13. The alkene is classified as a higher olefin and alpha-olefin, meaning that the double bond is located at the alpha (primary) position, endowing this compound with higher reactivity and thus useful chemical properties. 1-Octene is one of the important linear alpha olefins in industry. It is a colourless liquid.
Compound: Ascorbyl stearate
SMILES: O=C1O[C@H]([C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC)C(=C1O)O
InChIKey: LITUBCVUXPBCGA-WMZHIEFXSA-N
Synonyms: Ascorbyl stearate, L-Ascorbic acid, 6-octadecanoate, L-Ascorbic acid monostearate, vitamin c stearate, INS NO.305, E-305, INS-305, L-ASCORBYL 6-OCTADECANOATE, ASCORBYL STEARATE [USP-RS], STEARIC ACID, 6-ESTER WITH L-ASCORBIC ACID, ASCORBYL STEARATE (USP-RS), L-Ascorbic acid, 6-octadecanoate (9CI), RefChem:560185, ASCORBYL STEARATE [INCI], 246-944-9, 2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl octadecanoate, L-Ascorbyl 6-Stearate, 10605-09-1, 25395-66-8, 6-O-Stearoyl-L-ascorbic Acid, L-Ascorbic acid 6-stearate, L-Ascorbicacid6-stearate, (S)-2-((R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl stearate, 7Z1QT341US, [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate, MFCD00059739, (2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl octadecanoate, 6-(Stearoyloxy)-L-ascorbic acid, L-ASCORBIC ACID, 6-STEARATE, UNII-7Z1QT341US, EINECS 234-231-5, 6-Ascorbyl stearate, L-Ascorbyl-6-stearate, L-Stearoyl-6-ascorbic Acid, SCHEMBL16202, CHEMBL218804, DTXSID00894148, CHEBI:138822, LITUBCVUXPBCGA-WMZHIEFXSA-N, AKOS022172048, HY-W127738, BP-44439, E305, FS163221, A0617, CS-0185932, C20340, D88295, Q286793, L-Ascorbic acid 6-stearate, analytical reference material, [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxy-ethyl] octadecanoate
Theoretical properties:
molecular_formula: C24H42O7
molecular_weight: 442.6 g/mol
exact_mass: 442.29305367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 20
heavy_atom_count: 31
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ascorbyl stearate is a fatty acid ester.
chembl: ASCORBYL STEARATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ascorbyl palmitate is an ester formed from ascorbic acid and palmitic acid creating a fat-soluble form of vitamin C.  In addition to its use as a source of vitamin C, it is also used as an antioxidant food additive (E number E304). It is approved for use as a food additive in the EU, the U.S., Canada, Australia, and New Zealand.
Ascorbyl palmitate is also marketed as "vitamin C ester". It is synthesized by acylation of vitamin C using different acyl donors.
Compound: (3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
SMILES: O=C1O[C@@H]2[C@@H]3C(=C(C)C[C@H]([C@H]2C1=C)O)C(=O)C=C3CO
InChIKey: VJQAFLAZRVKAKM-QQUHWDOBSA-N
Synonyms: (3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione, (3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione, CHEMBL521177, SCHEMBL11891057, Q6469057
Theoretical properties:
molecular_formula: C15H16O5
molecular_weight: 276.28 g/mol
exact_mass: 276.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 83.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-<em>b</em>]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3a<i>R</i>,4<i>S</i>,9a<i>S</i>,9b<i>R</i>-diastereomer). Found in chicory.
chembl: LACTUCIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: SKG846KJ3G
SMILES: O=C1O[C@@H]2[C@@H]3C(=C(C)C[C@@H]([C@H]2C1=C)O)C(=O)C=C3COC(=O)Cc4ccc(O)cc4
InChIKey: QCDLLIUTDGNCPO-AEMJNJESSA-N
Synonyms: SKG846KJ3G, DTXSID90983277, RefChem:152100, DTXCID901410520, ((3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-4-yl) 2-(4-hydroxyphenyl)acetate, Lactucopicrin, Intybin, 6466-74-6, [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate, Lactucopicrin (Intybin), UNII-SKG846KJ3G, Lactucopicrin3,3a,4,5,9a,9b-hexahydro-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methyleneazuleno(4,5-b)furan-2,7-dione p-hydroxyphenylacetate hydrate, orb2813847, GLXC-07981, NS00094053, Q410052, [(3aR,4S,9aS,9bR)-4-Hydroxy-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methyl (4-hydroxyphenyl)acetate, [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl2-(4-hydroxyphenyl)acetate, Benzeneacetic acid, 4-hydroxy-, (2,3,3a,4,5,7,9a,9b-octahydro-4-hydroxy-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-9-yl)methyl ester, [3aR-(3aalpha,4alpha,9aalpha,9bbeta)]-
Theoretical properties:
molecular_formula: C23H22O7
molecular_weight: 410.4 g/mol
exact_mass: 410.13655304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lactucopicrin (Intybin) is a bitter substance that has a sedative and analgesic effect, acting on the central nervous system. It is a sesquiterpene lactone, and is a component of lactucarium, derived from the plant Lactuca virosa (wild lettuce), as well as being found in some related plants such as Cichorium intybus. It is also found in dandelion coffee.
As well as their traditional use as sedatives and analgesics, these plants have also been used as antimalarials, and both lactucin and lactucopicrin have demonstrated antimalarial effects in vitro. Lactucopicrin has also been shown to act as an acetylcholinesterase inhibitor.