JAZL/ChemGist-CHON huggingface dataset:
Compound: CYCLOPENTANONE
SMILES: O=C1CCCC1
InChIKey: BGTOWKSIORTVQH-UHFFFAOYSA-N
Synonyms: CYCLOPENTANONE, 120-92-3, Adipic ketone, Ketocyclopentane, Ketopentamethylene, Dumasin, Adipinketon, Adipin keton, DTXSID3029154, 220W81TN3S, NSC-4122, DTXCID209154, FEMA NO. 3910, CHEBI:16486, RefChem:5722, 204-435-9, cyclopentan-1-one, oxocyclopentane, NSC 4122, MFCD00001409, CHEMBL18620, cyclopentanon, CAS-120-92-3, CYCLOPENTANONE (2,2,5,5-D4), HSDB 2822, EINECS 204-435-9, UN2245, cyclopentaneon, Dumasine, cyclo-pentanone, UNII-220W81TN3S, AI3-16609, 2-cyclopentanone, Cyclopentanone [UN2245] [Flammable liquid], WLN: L5VTJ, CYCLOPENTANONE [MI], EC 204-435-9, SCHEMBL19364, SCHEMBL50065, SCHEMBL57700, CYCLOPENTANONE [FHFI], CYCLOPENTANONE [HSDB], SCHEMBL290556, Cyclopentanone, >=99%, FG, SCHEMBL1052068, SCHEMBL6364430, FEMA 3910, NSC4122, Cyclopentanone, analytical standard, STR00465, Tox21_200244, Tox21_303562, BDBM50028830, SBB040835, STL185563, AKOS000118935, EBC-627162, FC07742, UN 2245, MSK001101-1000A, NCGC00248575-01, NCGC00257495-01, NCGC00257798-01, BP-12623, Cyclopentanone, ReagentPlus(R), >=99%, 3-Acetyl-6-methyl-Pyran-2,4(3H)-dione, Cyclopentanone, ReagentPlus(R), >=99.0%, DB-061830, NS00004610, ST50214416, EN300-19196, C00557, Cyclopentanone [UN2245]  [Flammable liquid], F044205, Q416065, Cyclopentanone Solution in Acetonitrile, 1000ug/mL, InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H, F0001-0334
Theoretical properties:
molecular_formula: C5H8O
molecular_weight: 84.12 g/mol
exact_mass: 84.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: WATER-WHITE, MOBILE LIQUID
color: WATER-WHITE, MOBILE LIQUID
odor: DISTINCTIVE ETHEREAL ODOR, SOMEWHAT LIKE PEPPERMINT
boiling_point: 267.17 °F at 760 mmHg (NTP, 1992)
melting_point: -60.3 °F (NTP, 1992)
density: 0.94869 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: Sol in alcohol, acetone, ether
flash_point: 86 °F (NTP, 1992)
vapor_pressure: 11.4 [mmHg]
Descriptions:
pubchem: Cyclopentanone is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product.
chebi: A cyclic ketone that consists of cyclopentane bearing a single oxo substituent.
chembl: CYCLOPENTANONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclopentanone is the organic compound with the formula (CH2)4CO. This cyclic ketone is a colorless volatile liquid.
Compound: alpha-Gliadin (43-49)
SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@H]4N(C(=O)[C@@H](N)Cc5ccc(O)cc5)CCC4)CCC(=O)N)CCC3)CCC(=O)N)CCC2
InChIKey: QGFISQMZJLWFEE-NXBWRCJVSA-N
Synonyms: alpha-Gliadin (43-49), 107936-65-2, Gliadorphin, Tyr-pro-gln-pro-gln-pro-phe, (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid, Gliadorphin-7 trifluoroacetate salt, Gliadorphin-7, L-tyrosyl-L-prolyl-L-glutaminyl-L-prolyl-L-glutaminyl-L-prolyl-L-phenylalanine, Gliadophorin (43-49), Gliadorphin-7 trifluoroacetate salt H-Tyr-Pro-Gln-Pro-Gln-Pro-Phe-OH trifluoroacetate salt, H-YPQPQPF-OH, Alpha-gliadin(43-49), orb1987117, SCHEMBL29780362, DTXSID90893903, CHEBI:191645, HY-P1999, H-Tyr-Pro-Gln-Pro-Gln-Pro-Phe-OH, AKOS040746540, DA-53574, FG109943, CS-0105831, Q909962, L-Phenylalanine, L-tyrosyl-L-prolyl-L-glutaminyl-L-prolyl-L-glutaminyl-L-prolyl-
Theoretical properties:
molecular_formula: C43H57N9O11
molecular_weight: 876.0 g/mol
exact_mass: 875.41775367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 20
heavy_atom_count: 63
topological_polar_surface_area: 318 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Gliadorphin is a peptide.
wikipedia: Oxytocin is a peptide hormone and neuropeptide normally produced in the hypothalamus and released by the posterior pituitary. Present in animals since early stages of evolution, in humans it plays roles in behavior that include social bonding, love, reproduction, childbirth, and the period after childbirth. Oxytocin is released into the bloodstream as a hormone in response to sexual activity and during childbirth. It is also available in pharmaceutical form. In either form, oxytocin stimulates uterine contractions to speed up the process of childbirth.
In its natural form, it also plays a role in maternal bonding and milk production. Production and secretion of oxytocin is controlled by a positive feedback mechanism, where its initial release stimulates production and release of further oxytocin. For example, when oxytocin is released during a contraction of the uterus at the start of childbirth, this stimulates production and release of more oxytocin and an increase in the intensity and frequency of contractions. This process compounds in intensity and frequency and continues until the triggering activity ceases. A similar process takes place during lactation and during sexual activity.
Oxytocin is derived by enzymatic splitting from the peptide precursor encoded by the human OXT gene. The deduced structure of the active nonapeptide is:
Compound: Butyl nitrite
SMILES: O=NOCCCC
InChIKey: JQJPBYFTQAANLE-UHFFFAOYSA-N
Synonyms: Butyl nitrite, 544-16-1, N-BUTYL NITRITE, Nitrous acid, butyl ester, 44P8QG0F3T, NSC-8426, RefChem:829371, 208-862-1, 1-Butyl nitrite, Nitrous Acid Butyl Ester, Nitrous acid, n-butyl ester, N-Butylnitrite, Butylnitrite, NCI-C56553, NSC 8426, n-C4H9ONO, MFCD00002058, Butyl ester of nitrous acid, DTXSID8049418, NBN, CCRIS 838, EINECS 208-862-1, NSC 8426; n-Butyl Nitrite; Nitrous Acid, Butyl Ester, BRN 1701036, UNII-44P8QG0F3T, AI3-15310, Butyl nitrite, 95%, Butyl nitrite(Technical), N-BUTYL NITRITE [MI], SCHEMBL166345, BUTYL NITRITE [MART.], CHEMBL3181968, DTXCID7029378, JQJPBYFTQAANLE-UHFFFAOYSA-, NSC8426, CHEBI:173360, Tox21_202927, STL280334, AKOS015995388, UN 2351, NCGC00260473-01, BP-20316, CAS-544-16-1, LS-13006, DB-000272, N0376, NS00033079, Q3342208, InChI=1/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3
Theoretical properties:
molecular_formula: C4H9NO2
molecular_weight: 103.12 g/mol
exact_mass: 103.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 81.3 [mmHg]
Descriptions:
pubchem: Butyl nitrite is a nitroso compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Butyl nitrite is the organic compound with the formula CH3(CH2)3ONO.  It is an alkyl nitrite made from n-butanol. Butyl nitrite is used recreationally as poppers. Synonyms include 1-butyl nitrite, n-butyl nitrite and nitrous acid butyl ester.
It can be prepared by treating nitrous acid (generated in situ) with n-butanol.
Compound: ETHYL NITRITE
SMILES: O=NOCC
InChIKey: QQZWEECEMNQSTG-UHFFFAOYSA-N
Synonyms: ETHYL NITRITE, 109-95-5, Nitrosyl ethoxide, Hyponitrous ether, Nitrous acid, ethyl ester, Nitrous ethyl ether, FEMA No. 2446, Ethylester kyseliny dusite, 8C7CJ279RV, DTXSID9046574, DTXCID7026574, RefChem:55164, 203-722-6, Nitrous ether, Ethyl-nitrite-, NCGC00166242-01, nitrous acid ethyl ester, HSDB 416, Ethylester kyseliny dusite [Czech], EINECS 203-722-6, UN1194, BRN 1699562, UNII-8C7CJ279RV, Ethylnitrite, AI3-25307, ETHYL NITRITE [MI], ETHYL NITRITE [FHFI], ETHYL NITRITE [HSDB], SCHEMBL132415, ETHYL NITRITE [MART.], SCHEMBL7471403, CHEMBL1551365, FEMA 2446, CHEBI:173313, Tox21_112368, CAS-109-95-5, DB-230463, E0152, NS00020727, Q3342209
Theoretical properties:
molecular_formula: C2H5NO2
molecular_weight: 75.07 g/mol
exact_mass: 75.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless or yellowish, clear liquid
color: Colorless or yellowish, clear liquid
odor: SWEET, RUM-LIKE ODOR
boiling_point: 63 °F at 760 mmHg (USCG, 1999)
melting_point: -58 °F (USCG, 1999)
density: 0.9 at 59 °F (USCG, 1999) - Less dense than water; will float
solubility: Slightly soluble in water; decomposes in water; miscible with alcohol, ether
flash_point: -31 °F (USCG, 1999)
vapor_pressure: 620.0 [mmHg]
Descriptions:
pubchem: Ethyl nitrite is a nitroso compound.
chembl: ETHYL NITRITE [SPIRIT] is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: The chemical compound ethyl nitrite is an alkyl nitrite with a chemical formula C2H5NO2. It may be prepared from ethanol.
Compound: Methyl nitrite
SMILES: O=NOC
InChIKey: BLLFVUPNHCTMSV-UHFFFAOYSA-N
Synonyms: Methyl nitrite, 624-91-9, Nitrous acid, methyl ester, 96TLP8RN37, DTXSID8060795, RefChem:157964, DTXCID5043346, 210-870-5, Methylester kyseliny dusite, HSDB 7197, Methylester kyseliny dusite [Czech], EINECS 210-870-5, Methyl nitrite [Forbidden], UNII-96TLP8RN37, METHYLNITRITE, CH3ONO, Methyl ester of nitrous acid, SCHEMBL91335, METHYL NITRITE [HSDB], AKOS006277932, NS00043421, Q2730177
Theoretical properties:
molecular_formula: CH3NO2
molecular_weight: 61.040 g/mol
exact_mass: 61.016378338 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Gas
color: Gas
boiling_point: 64.6 °C @ 760 mm Hg (explodes)
melting_point: -16 °C
density: 0.991
solubility: Soluble in ethanol and ether
vapor_pressure: 1,650 mm Hg @ 25 °C /Estimated/
Descriptions:
wikipedia: Methyl nitrite is an organic compound with the chemical formula CH3ONO. It is a gas, and is the simplest alkyl nitrite.
Compound: Isopropyl nitrite
SMILES: O=NOC(C)C
InChIKey: SKRDXYBATCVEMS-UHFFFAOYSA-N
Synonyms: Isopropyl nitrite, 541-42-4, 2-Propanol nitrite, 2T3Y2PS0ZE, DTXSID3052191, RefChem:149832, DTXCID8030762, 208-779-0, propan-2-yl nitrite, Nitrous acid, 1-methylethyl ester, ISOPROPYLNITRITE, NITROUS ACID, ISOPROPYL ESTER, EINECS 208-779-0, UNII-2T3Y2PS0ZE, Isopropylester kyseliny dusite [Czech], Nitrous acid isopropyl ester, BRN 1698878, Isopropylester kyseliny dusite, Nitrous acid 1-methylethyl ester, iso-Propyl nitrite, SCHEMBL194332, ISOPROPYL NITRITE [MI], AKOS006272058, DB-004045, NS00032972, Q15409423
Theoretical properties:
molecular_formula: C3H7NO2
molecular_weight: 89.09 g/mol
exact_mass: 89.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The chemical compound isopropyl nitrite (or 2-propyl nitrite) is an alkyl nitrite made from isopropanol. It is a clear pale yellow oil that is insoluble in water.
Compound: Cyclohexyl nitrite
SMILES: O=NOC1CCCCC1
InChIKey: NRCNZCLHYWKEDX-UHFFFAOYSA-N
Synonyms: Cyclohexyl nitrite, 5156-40-1, Nitrous acid, cyclohexyl ester, 02XU02QRLX, DTXSID30337856, RefChem:129690, DTXCID60288943, nitrous acid cyclohexyl ester, UNII-02XU02QRLX, SCHEMBL2057544, Cyclohexyl ester of nitrous acid, NRCNZCLHYWKEDX-UHFFFAOYSA-N, AKOS016004984, Q5198717
Theoretical properties:
molecular_formula: C6H11NO2
molecular_weight: 129.16 g/mol
exact_mass: 129.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclohexyl nitrite is an organic compound, with formula C6H11NO2. It is the ester of cyclohexanol and nitrous acid, i.e. it is an alkyl nitrite. Like amyl nitrite and butyl nitrite, it acts as an antianginal due to vasodilation. The compound is colorless, volatile liquid.
Compound: 525-14-4
SMILES: O=c1c2c(oc3c1cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]4O)O)cc3)cccc2O
InChIKey: JGIDSJGZGFYYNX-YUAHOQAQSA-N
Synonyms: 525-14-4, Euxanthinic acid, RefChem:1085273, Euxanthic acid, 2CR36EK4YE, UNII-2CR36EK4YE, 8-Hydroxy-9-oxo-9H-xanthen-2-yl beta-D-glucopyranosiduronic acid, Glucopyranosiduronic acid, 8-hydroxy-9-oxoxanthen-2-yl, beta-D-, SCHEMBL238905, SCHEMBL29392233, DTXSID10659245, Q902117, 8-HYDROXY-9-OXO-9H-XANTHEN-2-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID, GLUCOPYRANOSIDURONIC ACID, 8-HYDROXY-9-OXOXANTHEN-2-YL, .BETA.-D-
Theoretical properties:
molecular_formula: C19H16O10
molecular_weight: 404.3 g/mol
exact_mass: 404.07434670 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 525-line (or EIA 525/60) is an American standard-definition television resolution used since July 1, 1941, mainly in the context of analog TV broadcast systems. It consists of a 525-line raster, with 486 lines carrying the visible image at 30 (29.97 with color) interlaced frames per second. It was eventually adopted by countries using 60 Hz utility frequency as TV broadcasts resumed after World War II. With the introduction of color television in the 1950s, it became associated with the NTSC analog color standard.
The system was given their letter designation as CCIR System M in the ITU identification scheme adopted in Stockholm in 1961.
A similar 625-line system was adopted by countries using a 50 Hz utility frequency. Other systems, like 375-line, 405-line, 441-line and 819-line existed, but became outdated or had limited adoption.
The modern standard-definition digital video resolution 480i is equivalent to 525-line and can be used to digitize a TV signal, or playback generating a 525-line compatible analog signal.
Compound: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILES: O=C1C[C@H]2N(C)[C@@H](C1)CC2
InChIKey: QQXLDOJGLXJCSE-KNVOCYPGSA-N
Synonyms: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one, 3-Tropanone, 3-Tropinone, Tropinon, 1alphaH,5alphaH-Tropan-3-one, 2A8CC8KA5F, Tropanone, CHEBI:16656, NSC-118012, N-Methyl-8-azabicyclo[3.2.1]octan-3-one, N-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-ONE, (1R,5S)-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-ONE, DTXSID30862133, RefChem:933574, DTXCID20810941, 208-530-6, 532-24-1, 8-Azabicyclo(3.2.1)octan-3-one, 8-methyl-, 8-Methyl-8-azabicyclo(3.2.1)octan-3-one, Tropinone, tropan-3-one, 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE, MFCD00005549, TNE, Tropinone, 99%, (+)-3-tropanone, (+-)-3-tropanone, (+/-)-3-tropanone, SCHEMBL113382, CHEMBL1236344, QQXLDOJGLXJCSE-KNVOCYPGSA-N, AKOS015955672, DB01874, Tropinone 100 microg/mL in Acetonitrile, AS-12462, F10926, Q421326, (1S*,5R*)-8-Methyl-8-aza-bicyclo[3.2.1]octan-3-one, 35193-79-4
Theoretical properties:
molecular_formula: C8H13NO
molecular_weight: 139.19 g/mol
exact_mass: 139.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tropinone is a tropane alkaloid. It is a conjugate base of a tropiniumone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: AC-262536, also known as Accadrine, is a drug developed by Acadia Pharmaceuticals which acts as a selective androgen receptor modulator (SARM). Chemically it possesses endo-exo isomerism, with the endo form being the active form. It acts as a partial agonist for the androgen receptor with a Ki of 5 nM, and no significant affinity for any other receptors tested. In animal studies it produced a maximal effect of around 66% of the levator ani muscle weight increase of testosterone, but only around 27% of its maximal effect on prostate gland weight. It is an aniline SARM related to ACP-105 and vosilasarm (RAD140). The drug was encountered as a novel designer drug by at least 2020.
Compound: Dihydrocapsaicin
SMILES: O=C(NCc1cc(OC)c(O)cc1)CCCCCCC(C)C
InChIKey: XJQPQKLURWNAAH-UHFFFAOYSA-N
Synonyms: Dihydrocapsaicin, 19408-84-5, 6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide, Nonanamide, 8-methyl-N-vanillyl-, W9BV32M08A, DTXSID4041864, CHEBI:46932, N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methylnonanamide, Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, N-[(4-Hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamide, N-((4-hydroxy-3-methoxy-phenyl)methyl)-8-methyl-nonanamide, RefChem:34595, DTXCID2021864, 606-308-7, N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide, dihydro capsaicin, 8-methyl dihydrocapsaicin, MFCD00057794, 8-methyl-N-vanillyl-nonanamide, TNP00314, CCRIS 1589, SR-01000075976, BRN 2815150, UNII-W9BV32M08A, Dihydrocapsacine, Dihydrocapsaicin, Nonanamide, 8-methyl-N-vanillyl- (7CI,8CI); 6,7-Dihydrocapsaicin; Capsaicin, dihydro-; Dihydrocapsaicin, Lopac-M-1022, CAPSAICIN, DIHYDRO-, Dihydrocapsaicin (Standard), Lopac0_000782, MLS002153458, Dihydro capsaicin - Synthetic, SCHEMBL119080, CHEMBL311158, orb1306267, orb3139801, SCHEMBL29819467, HY-N0361R, DIHYDROCAPSAICIN [USP-RS], HMS2232L10, HMS3262M06, HMS3371M21, HMS3649N17, HMS5086N15, HMS6018K14, HY-N0361, MSK40113, Dihydrocapsaicin, analytical standard, Tox21_500782, BDBM50231198, STL570272, ZB1859, AKOS016009558, Dihydro capsaicin - Natural extraction, CCG-204867, EBC-615919, FD74977, LP00782, SDCCGSBI-0050760.P002, NCGC00015645-01, NCGC00015645-02, NCGC00015645-03, NCGC00015645-04, NCGC00015645-05, NCGC00015645-06, NCGC00015645-13, NCGC00094119-01, NCGC00094119-02, NCGC00094119-03, NCGC00261467-01, AC-23369, AS-77558, SMR001230817, ST057532, DB-044848, CS-0008911, EU-0100782, NS00015067, S9086, Dihydrocapsaicin, from Capsicum sp., >=85%, C16952, M 1022, Q5276422, SR-01000075976-1, SR-01000075976-6, DIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC], N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-Nonanamide, Dihydrocapsaicin, United States Pharmacopeia (USP) Reference Standard, 8-methyl-N-vanillylnonenamide/N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide
Theoretical properties:
molecular_formula: C18H29NO3
molecular_weight: 307.4 g/mol
exact_mass: 307.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 22
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 65.5 - 65.8 °C
Descriptions:
pubchem: Dihydrocapsaicin is a capsaicinoid.
chembl: DIHYDROCAPSAICIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrocapsaicin is a capsaicinoid and analog and congener of capsaicin in  chili peppers (Capsicum). Like capsaicin, it is an irritant. It accounts for about 22% of the total capsaicinoid mixture and has the same pungency as capsaicin. Pure dihydrocapsaicin is a lipophilic colorless odorless crystalline to waxy compound. It is soluble in dimethyl sulfoxide and 100% ethanol.
Compound: Nordihydrocapsaicin
SMILES: O=C(NCc1cc(OC)c(O)cc1)CCCCCC(C)C
InChIKey: VQEONGKQWIFHMN-UHFFFAOYSA-N
Synonyms: Nordihydrocapsaicin, 28789-35-7, N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide, Octanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-, RF657P8DA8, DTXSID3042217, Octanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-7-methyl-, N-((4-hydroxy-3-methoxyphenyl)methyl)-7-methyloctanamide, RefChem:43815, DTXCID1022217, Nordihydrocapsacin, n-(4-hydroxy-3-methoxybenzyl)-7-methyloctanamide, Nordihydro Capsaicin, Norhydrocapsaicin, 7-methyl nordihydrocapsaicin, N-((4-hydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyl-octanamide, UNII-RF657P8DA8, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyl-octanamide;7-Methyl-N-vanillyl-octanamide; Norhydrocapsaicin, EPA Pesticide Chemical Code 070707, Nordihydrocapsaicin (Standard), SCHEMBL117622, 7-methyl-N-vanillyl-octanamide, orb1304216, orb3140122, SCHEMBL29425544, HY-N0449R, CHEBI:174101, VQEONGKQWIFHMN-UHFFFAOYSA-N, CS-D1183, HY-N0449, MFCD06796690, MSK157807, AKOS026673998, EBC-617762, FN74342, AC-34346, DA-56253, MS-24202, OCTANAMIDE, 7-METHYL-N-VANILLYL-, NS00021103, C20216, Q2286631, N-[(4-hydroxy-3-methoxy-phenyl)methyl]-7-methyl-octanamide, NORDIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC], N-((4-H ydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide, 9CI
Theoretical properties:
molecular_formula: C17H27NO3
molecular_weight: 293.4 g/mol
exact_mass: 293.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 21
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 60 - 61 °C
Descriptions:
pubchem: Nordihydrocapsaicin is a member of phenols and a member of methoxybenzenes.
wikipedia: Nordihydrocapsaicin is a capsaicinoid and analog and congener of capsaicin in chili peppers (Capsicum).
Compound: Homodihydrocapsaicin I
SMILES: O=C(NCc1cc(OC)c(O)cc1)CCCCCCCC(C)C
InChIKey: AKDLSISGGARWFP-UHFFFAOYSA-N
Synonyms: Homodihydrocapsaicin I, homodihydrocapsaicin, 20279-06-5, n-(4-hydroxy-3-methoxybenzyl)-9-methyldecanamide, UNII-QE35S0T20Z, QE35S0T20Z, DECANAMIDE, 9-METHYL-N-VANILLYL-, RefChem:39049, N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide, Decanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-9-methyl-, Dihydro Homocapsaicin I, Decanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyl-, orb1297339, SCHEMBL1870592, C19H31NO3, N-(vanillyl)-9-methyldecanamide, DTXSID30174127, AKDLSISGGARWFP-UHFFFAOYSA-N, CHEBI:174344, GLXC-14902, HY-N5082, MFCD30533883, MSK158333, AKOS028111714, EBC-617271, DA-74256, MS-24760, CS-0032400, NS00094666, E80599, Q5891091, N-((4-Hydroxy-3-methoxyphenyl)methyl)-9-methyl-Decanamide, N-[(4-hydroxy-3-methoxy-phenyl)methyl]-9-methyl-decanamide, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide, 9CI, 9-Methyl-N-vanillyl-decanamide; N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide; Homodihydrocapsaicin; Homodihydrocapsaicin I; N-(4-Hydroxy-3-methoxybenzyl)-9-methyldecanamide
Theoretical properties:
molecular_formula: C19H31NO3
molecular_weight: 321.5 g/mol
exact_mass: 321.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 11
heavy_atom_count: 23
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 70 - 71 °C
Descriptions:
pubchem: Homodihydrocapsaicin is a member of phenols and a member of methoxybenzenes.
wikipedia: Homodihydrocapsaicin is a capsaicinoid and analog and congener of capsaicin in  chili peppers (Capsicum). Like capsaicin it is an irritant. Homodihydrocapsaicin accounts for about 1% of the total capsaicinoids mixture and has about half the pungency of capsaicin. Pure homodihydrocapsaicin is a lipophilic colorless odorless crystalline to waxy compound. It produces "numbing burn" in the throat and is  one of the most prolonged and difficult to rinse out. On the Scoville scale it has 8,600,000 SHU (Scoville heat units).