JAZL/ChemGist-CHON huggingface dataset:
Compound: Tromantadine
SMILES: O=C(NC12CC3CC(C1)CC(C2)C3)COCCN(C)C
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Synonyms: Tromantadine, 53783-83-8, Tromantadina, tromantadin, Tromantadinum, H191JFG8WA, DTXSID00202062, tromantidine, 2-(2-(Dimethylamino)ethoxy)-N-tricyclo(3.3.1.1(3,7))dec-1-ylacetamide, N-(adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]acetamide, N-(Adamantan-1-yl)-2-(2-(dimethylamino)ethoxy)acetamide, RefChem:192246, N-(1-adamantyl)-2-(2-dimethylaminoethoxy)acetamide, D06BB02, DTXCID00124553, J05AC03, 258-770-0, Tromantadine [INN:DCF], N-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]acetamide, N-1-Adamantyl-2-(2-(dimethylamino)ethoxy)acetamide, Tromantadine (INN), TROMANTADINE [INN], Tromantadinum [Latin], Tromantadinum [INN-Latin], Tromantadina [INN-Spanish], N-1-Adamantyl-2-[2-(dimethylamino)ethoxy]acetamide, EINECS 258-770-0, UNII-H191JFG8WA, Tromantadine?, N-1-Adamantyl-2-((2-dimethylamino)ethoxy)acetamide, TROMANTADINE [II], TROMANTADINE [MI], 2-(2-(Dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-ylacetamide, N-(Tricyclo(3.3.1.1(3,7))decyl)-2-(2-dimethylaminoethoxy)acetamid, Acetamide, 2-(2-(dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-yl-, SCHEMBL148486, TROMANTADINE [WHO-DD], N-(1-adamantyl)-2-(2-dimethylaminoethyloxy)acetamide, orb1708324, CHEMBL3989506, CHEBI:135163, UXQDWARBDDDTKG-UHFFFAOYSA-N, DCA78383, EBC-26429, HY-U00124, AKOS030573341, CS-7161, DB13288, DA-78653, NS00005906, D07199, EN300-22285451, Q4463719
Theoretical properties:
molecular_formula: C16H28N2O2
molecular_weight: 280.41 g/mol
exact_mass: 280.215078140 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tromantadine is a secondary carboxamide.
chembl: TROMANTADINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tromantadine is an antiviral medicine used to treat herpes simplex virus. It is available in a topical gel under trade names Viru-Merz and Viru-Merz Serol. Its performance is similar to aciclovir.
Like rimantadine, amantadine, and adapromine, tromantadine is a derivative of adamantane.
Compound: ISOBUTYL NITRITE
SMILES: O=NOCC(C)C
InChIKey: APNSGVMLAYLYCT-UHFFFAOYSA-N
Synonyms: ISOBUTYL NITRITE, 542-56-3, Nitrous acid, 2-methylpropyl ester, Nitrous acid, isobutyl ester, NCI-C61052, DTXSID3020750, GW9WAB6QOM, DTXCID70750, CHEBI:46643, RefChem:791638, 2-methylpropyl nitrite;isobutyl nitrite, 208-819-7, Isobutylnitrite, 2-methylpropyl nitrite, nitrous acid 2-methylpropyl ester, Isobutylnitrit, IBN, MFCD00002056, (CH3)2CHCH2ONO, Blackjack, CAS-542-56-3, CCRIS 1099, HSDB 4368, UNII-GW9WAB6QOM, EINECS 208-819-7, BRN 1699518, i-butylnitrite, iso-butyl nitrite, Isobutyl nitrite, 95%, 4-01-00-01595 (Beilstein Handbook Reference), ISOBUTYL NITRITE [MI], SCHEMBL190439, 2-methyl-1-nitrosooxy-propane, ISOBUTYL NITRITE [HSDB], ISOBUTYL NITRITE [IARC], CHEMBL1526886, ISOBUTYL NITRITE [MART.], Tox21_202411, Tox21_302863, MSK164344, AKOS015915458, FI63271, NCGC00091558-01, NCGC00091558-02, NCGC00256551-01, NCGC00259960-01, LS-13005, I0528, NS00021203, EN300-120670, Isobutyl nitrite stab. with potassium carbonate, Q1151479
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: 2
heavy_atom_count: 7
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
boiling_point: 153 °F at 760 mmHg (NTP, 1992)
density: 0.87 at 72 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 66 °F (NTP, 1992)
flash_point: -10 °F (NTP, 1992)
vapor_pressure: 10 mmHg at 68 °F ; 17.80 mmHg at 86 °F (NTP, 1992)
Descriptions:
pubchem: Isobutyl Nitrite can cause cancer according to The National Toxicology Program.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isobutyl nitrite, C4H9NO2, is an alkyl nitrite, an ester of isobutanol and nitrous acid. Its chemical structure is (CH3)2CH-CH2-ONO.
Isobutyl nitrite is a pungent colorless liquid. It acts as a vasodilator, and is used as an inhalant recreational drug, poppers.
Compound: BUTYROPHENONE
SMILES: O=C(c1ccccc1)CCC
InChIKey: FFSAXUULYPJSKH-UHFFFAOYSA-N
Synonyms: BUTYROPHENONE, 1-phenylbutan-1-one, n-Butyrophenone, 1-Butanone, 1-phenyl-, Phenyl propyl ketone, 1-Phenyl-1-butanone, Propyl phenyl ketone, UNII-186I11WB5B, DTXSID3047059, 186I11WB5B, NSC 8463, NSC-8463, EINECS 207-799-7, AI3-02062, DTXCID1027059, nButyrophenone, 1Phenyl1butanone, 1Phenylbutan1one, 1Butanone, 1phenyl, RefChem:122373, 207-799-7, FFSAXUULYPJSKH-UHFFFAOYSA-N, InChI=1/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H, 495-40-9, 1-Phenyl-butan-1-one, MFCD00009397, Butyrophenone, >=99%, 1-Butanone-2,2-d2,1-phenyl-(9ci), Butyrophenone; 1-Phenylbutan-1-one; n-Butyrophenone, N-Butanophenone, propylphenylketone, Phenyl n-propyl ketone, p-nitroaniline-Butyrophenone, SCHEMBL82532, PHENYL-N-PROPYL KETONE, SCHEMBL315304, SCHEMBL446368, CHEMBL193524, orb1306693, SCHEMBL1262437, SCHEMBL2332592, SCHEMBL2332598, SCHEMBL5542219, SCHEMBL8629047, SCHEMBL9725428, SCHEMBL11503594, SCHEMBL28264973, NSC8463, Butyrophenone, analytical standard, Tox21_302345, BBL027757, SBB058761, STL373490, AKOS000120282, CS-W010981, EBC-152180, FP66953, HY-W010265, PS-5615, NCGC00256194-01, CAS-495-40-9, SY011586, B0769, NS00012073, ST50824127, EN300-20322, F81498, F464553, Q421344, F0001-1286, Z104477742, 129848-88-0
Theoretical properties:
molecular_formula: C10H12O
molecular_weight: 148.20 g/mol
exact_mass: 148.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.08 [mmHg]
Descriptions:
chembl: BUTYROPHENONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Butyrophenone is an organic compound with the formula C6H5C(O)C3H7.  It is a colorless liquid.
The butyrophenone structure—a ketone flanked by a phenyl ring and a propyl chain—forms the basis for many other chemicals containing various substituents. Some of these butyrophenones are used to treat various psychiatric disorders such as schizophrenia, as well as acting as antiemetics.
Examples of butyrophenone-derived pharmaceuticals include:

Benperidol‡ (200 times more potent than chlorpromazine)
Bromperidol†
Droperidol‡, Antiemetic for postoperative nausea and vomiting
Haloperidol, the most widely used classical antipsychotic drug in this class
Lumateperone, an atypical antipsychotic used for schizophrenia and bipolar depression
Moperone (discontinued)†
Pipamperone (discontinued)†
Timiperone†
Lenperone
Melperone
Compound: RETENE
SMILES: c12c3c(cc(C(C)C)cc3)ccc1c(ccc2)C
InChIKey: NXLOLUFNDSBYTP-UHFFFAOYSA-N
Synonyms: RETENE, 483-65-8, 7-Isopropyl-1-methylphenanthrene, 1-Methyl-7-isopropylphenanthrene, 1-Methyl-7-(1-methylethyl)phenanthrene, Phenanthrene, 7-isopropyl-1-methyl-, 1-methyl-7-propan-2-ylphenanthrene, 0W2D2E1P9Q, NSC-26317, DTXSID7058701, RefChem:178968, DTXCID8032388, 207-597-9, Reten, Phenanthrene, 1-methyl-7-(1-methylethyl)-, NSC 26317, 7-Isopropyl-1-methyl-phenanthrene, 1-methyl-7-(propan-2-yl)phenanthrene, NCI-C55390, CCRIS 3180, EINECS 207-597-9, UNII-0W2D2E1P9Q, AI3-00840, Retene 10 microg/mL in Cyclohexane, RETENE [MI], SCHEMBL596870, orb1695491, 1-methyl-7-isopropylphenathrene, SCHEMBL29355679, SCHEMBL31553088, MSK4357, WLN: L B666J EY K1, Methyl-1-isopropyl-7-phenanthrene, NSC26317, MFCD00016358, AKOS027383435, FR67342, HY-W717530, TS-08783, DB-051547, CS-0822665, NS00008487, G71901, Q7316667
Theoretical properties:
molecular_formula: C18H18
molecular_weight: 234.3 g/mol
exact_mass: 234.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 734 to 741 °F at 760 mmHg ; 406 °F at 10 mmHg ; 316-329 °F at 0.2 mmHg (NTP, 1992)
melting_point: 210 °F (NTP, 1992)
solubility: less than 1 mg/mL at 64 °F (NTP, 1992)
Descriptions:
wikipedia: Retene, methyl isopropyl phenanthrene or 1-methyl-7-isopropyl phenanthrene, C18H18, is a polycyclic aromatic hydrocarbon present in the coal tar fraction, boiling above 360 °C. It occurs naturally in the tars obtained by the distillation of resinous woods. It crystallizes in large plates, which melt at 98.5 °C and boil at 390 °C. It is readily soluble in warm ether and in hot glacial acetic acid. Sodium and boiling amyl alcohol reduce it to a tetrahydroretene, but if it heated with phosphorus and hydriodic acid to 260 °C, a dodecahydride is formed. Chromic acid oxidizes it to retene quinone, phthalic acid and acetic acid. It forms a picrate that melts at 123-124 °C.
Retene is derived by degradation of specific diterpenoids biologically produced by conifer trees. The presence of traces of retene in the air is an indicator of forest fires; it is a major product of pyrolysis of conifer trees. It is also present in effluents from wood pulp and paper mills.
Retene, together with cadalene, simonellite and ip-iHMN, is a biomarker of vascular plants, which makes it useful for paleobotanic analysis of rock sediments. The ratio of retene/cadalene in sediments can reveal the ratio of the genus Pinaceae in the biosphere.
Compound: Plicatic acid
SMILES: O=C(O)[C@@]1(O)[C@@](O)(Cc2cc(OC)c(cc2[C@@H]1c3cc(OC)c(O)c(c3)O)O)CO
InChIKey: PGFBYAIGHPJFFJ-PWIZWCRZSA-N
Synonyms: Plicatic acid, 16462-65-0, G3VF11QD86, DTXSID40894748, (1S,2S,3R)-1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid, RefChem:174895, DTXCID201324304, (1S-(1 alpha,2 alpha,3 beta))-1-(3,4-dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-2-naphthalene carboxylic acid, NSC-72234, Dust, western red cedar, NSC 72234, BRN 2712741, AI3-28401, GlyTouCan:G94072IC, PLICATIC ACID [MI], UNII-G3VF11QD86, SCHEMBL452275, CHEBI:8272, G94072IC, (1S,2S,3R)-1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid, (1S-(1alpha,2alpha,3beta))-1-(3,4-Dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-2-naphthalene carboxylic acid, 1-(3,4-Dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-2-naphthalenecarboxylic acid (1S-(1alpha,2alpha,3beta))-, 2-Naphthalenecarboxylic acid, 1-(3,4-dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-, (1S,2S,3R)-, 4-10-00-02434 (Beilstein Handbook Reference), Q7204956, (1S,2S,3R)-1-(3,4-DIHYDROXY-5-METHOXYPHENYL)-1,2,3,4-TETRAHYDRO-2,3,7-TRIHYDROXY-3-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHALENECARBOXYLIC ACID
Theoretical properties:
molecular_formula: C20H22O10
molecular_weight: 422.4 g/mol
exact_mass: 422.12129689 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 177 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Plicatic acid is a lignan.
wikipedia: Plicatic acid is a carboxylic acid from the resin acid group. It is naturally found in Thuja and cypress resin, and the main irritant and contact allergen present in thuja wood; in contrast to pine, where the primary irritant is abietic acid.
The highest concentrations of plicatic acid can be found in Thuja plicata (western red cedar), but Thuja occidentalis (eastern arborvitae) and Cryptomeria japonica (sugi) contain it in significant proportions as well.
Exposure to plicatic acid or Thuja wood dust can worsen asthma and provoke allergic reactions.
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: OILXMJHPFNGGTO-ZAUYPBDWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An 3β-sterol that is (22<i>E</i>)-ergosta-5,22-diene substituted by a hydroxy group at position 3β. It is a phytosterol found in marine algae, fish, and rapeseed oil.
SMILES: OC1CC2=CCC3C4C(C(C(/C=C/C(C(C)C)CC)C)CC4)(C)CCC3C2(C)CC1
InChIKey: HCXVJBMSMIARIN-CMDGGOBGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 3β-sterol that consists of 3β-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1,3-DIOXOLANE
SMILES: O1COCC1
InChIKey: WNXJIVFYUVYPPR-UHFFFAOYSA-N
Synonyms: 1,3-DIOXOLANE, 646-06-0, DIOXOLANE, Glycolformal, 1,3-Dioxacyclopentane, Formal glycol, 1,3-Dioxolan, Ethylene glycol formal, Glycol formal, Glycol methylene ether, 1,3-Dioxole, dihydro-, 5-Crown-2, Y57RBG19JL, DTXSID4027284, ELCOTAL DX, DTXCID107284, CHEBI:87597, RefChem:72794, CHEBI:39430, 211-463-5, 1,3-Dioxolane, Stabilized, 1,3-Dioxlane, Ethylene glycol methylene ether, MFCD00003207, 1,3-Dioxolane (stabilized with BHT), Dioxolan [Czech], 1,3-dioxalane, 25067-64-5, CCRIS 4912, Dioxolane, 1,3-, HSDB 5737, EINECS 211-463-5, UN1166, UNII-Y57RBG19JL, Formaldehyde ethylene acetal, 1,3 dioxolane, [1,3]dioxolane, [1,3]-dioxolane, Ethylene glycol, formal, EC 211-463-5, SCHEMBL3387, SCHEMBL23012, SCHEMBL76137, SCHEMBL76442, SCHEMBL452393, BRP102, SCHEMBL2640146, SCHEMBL5144293, 1,3-DIOXOLANE [HSDB], CHEMBL3187281, SCHEMBL16861374, 1,3-Dioxolane, >=99.5%, Tox21_300693, AKOS015856096, MSK14675-100A, FD54839, NCGC00248143-01, NCGC00254601-01, CAS-646-06-0, Dioxolane [UN1166]  [Flammable liquid], 1,3-Dioxolane/Water 4:1 (v/v) solution, 1,3-Dioxolane/Water 9:1 (v/v) solution, D0861, D5539, NS00004542, 1,3-Dioxolane 100 microg/mL in Acetonitrile, D89731, 1,3-Dioxolane Solution in Acetonitrile, 100ug/mL, InChI=1/C3H6O2/c1-2-5-3-4-1/h1-3H, Q2234483, 1,3-Dioxlane, 99.5%, contains ~75 ppm BHT as stabilizer, 1,3-Dioxacyclopentane,Anhydrous, Contains ~ 75 ppm BHT as inhibitor., 1,3-Dioxolane, anhydrous, contains ~75 ppm BHT as inhibitor, 99.8%, 1,3-Dioxolane, ReagentPlus(R), contains ~75 ppm BHT as inhibitor, 99%, 1,3-Dioxlane, 99.8%,with molecular sieves, stabilized with BHT, Water</=50 ppm (by K.F.), MkSeal
Theoretical properties:
molecular_formula: C3H6O2
molecular_weight: 74.08 g/mol
exact_mass: 74.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Water-white liquid
color: Water-white liquid
boiling_point: 78 °C
melting_point: -95 °C
density: 1.0600 at 20 °C/4 °C
solubility: Soluble in ethanol, ether, acetone
flash_point: 35 °F (2 °C) (Open cup)
vapor_pressure: 79.0 [mmHg]
Descriptions:
pubchem: 1,3-dioxolane is a cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is a dioxolane and a cyclic acetal.
chebi: A cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dioxolane is a heterocyclic acetal with the chemical formula (CH2)2O2CH2. It is related to tetrahydrofuran (THF) by replacement of the methylene group (CH2) at the 3-position with an oxygen atom. The corresponding saturated 6-membered C4O2 rings are called dioxanes. The isomeric 1,2-dioxolane (wherein the two oxygen centers are adjacent) is a peroxide. 1,3-dioxolane is used as a solvent and as a comonomer in polyacetals.
Compound: 2,2-DIMETHOXYPROPANE
SMILES: O(C(OC)(C)C)C
InChIKey: HEWZVZIVELJPQZ-UHFFFAOYSA-N
Synonyms: 2,2-DIMETHOXYPROPANE, 77-76-9, Acetone dimethyl acetal, Propane, 2,2-dimethoxy-, Acetone dimethyl ketal, DTXSID7026441, NSC-62085, DTXCID006441, 66P41R0030, RefChem:81029, 201-056-0, Acetone, dimethyl acetal, MFCD00008479, acetone dimethylacetal, 2,2-dimethoxy-propane, Acetone-dimethyl acetal, 2,2-Dimethyoxypropane, EINECS 201-056-0, NSC 62085, dimethoxypropan, AI3-26275, dimethoxy propane, 2,2-Bis(methyloxy)propane; 2,2-Dimethoxypropane; Acetone Dimethyl Ketal; NSC 62085, UNII-66P41R0030, 2,2dimethoxypropane, acetone dimethylketal, 2,2-dimethoxypropan, 2,2-dimetoxypropane, 2,2 dimethoxypropane, 2.2-dimethoxypropane, Propane,2-dimethoxy-, 2, 2-dimethoxypropan, 2,2 dimethoxy propane, 2,2,-dimethoxypropane, 2,2-di-methoxypropane, 2,2-dimethoxy propane, 2,2-dimethyloxypropane, 2, 2-Dimethoxypropane, 2,2-dimethoxyl propane, 2,2-bis(methyloxy)propane, EC 201-056-0, SCHEMBL49039, SCHEMBL1801978, SCHEMBL5647205, SCHEMBL6549014, SCHEMBL9591832, CHEMBL3184215, dimethylformaldehyde dimethylacetal, NSC62085, STR01454, Tox21_200627, AKOS000121900, CAS-77-76-9, MSK170677-1000M, NCGC00248770-01, NCGC00258181-01, 2,2-Dimethoxypropane, analytical standard, BP-20658, 2,2-Dimethoxypropane, reagent grade, 98%, 2,2-Dimethoxypropane, for GC derivatization, A0057, NS00005196, EN300-29553, 2,2-Dimethoxypropane, purum, >=96.0% (GC), F032480, Q4596749, 2,2-Dimethoxypropane Solution in Methanol, 1000ug/mL, 2,2-Dimethoxypropane(Discontinued,See C4X-2120113), F0001-1976, InChI=1/C5H12O2/c1-5(2,6-3)7-4/h1-4H, 123830-85-3
Theoretical properties:
molecular_formula: C5H12O2
molecular_weight: 104.15 g/mol
exact_mass: 104.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,2-Dimethoxypropane (DMP) is an organic compound with the formula (CH3)2C(OCH3)2. A colorless liquid, it is the product of the condensation of acetone and methanol. DMP is used as a water scavenger in water-sensitive reactions. Upon acid-catalyzed reaction, DMP reacts quantitatively with water to form acetone and methanol. This property can be used to accurately determine the amount of water in a sample, alternatively to the Karl Fischer method.
DMP is used to prepare acetonides from diols, where it is both a synthon for acetone and a scavenger for the water byproduct:

RCHOHCHOHCH2 + (CH3O)2C(CH3)2 → RCHCHCH2O2C(CH3)2 + 2 CH3OH
It can also be used to prepare methyl esters from carboxylic acids, where it acts as a water scavenger and source of methanol:

RCOOH + CH3OH  →  RCOOCH3 + H2O
H2O + (CH3)2C(OCH3)2 —> 2CH3OH + (CH3)2C(O)
Dimethoxypropane is an intermediate for the synthesis of 2-methoxypropene.
In histology, DMP is used for the dehydration of animal tissue.
Compound: 4JK6RN80GF
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIKey: IAJILQKETJEXLJ-RSJOWCBRSA-N
Synonyms: 4JK6RN80GF, RefChem:922006, GlyTouCan:G84837AK, CHEBI:33830, G84837AK, 239-061-5, Galacturonic Acid, 14982-50-4, DL-Galacturonic acid, (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid, Polygalacturonic Acid (Technical Grade), UNII-VV3XD4CL04, DL-Galacturonicacid, DGU, EINECS 211-682-6, NSC 212542, Anhydrogalacturonic acid, UNII-2ENU0N1DRP, UNII-4JK6RN80GF, SCHEMBL6457, aldehydo-D-galacturonic acid, D-Galacturonic acid, anhydro-, GALACTURONIC ACID, DL-, orb1984130, orb3139296, CHEBI:47962, HY-B1827A, D-GALACTURONIC ACID [MI], DTXSID00873872, MSK3246, NSC 4063, EINECS 239-061-5, AKOS040763718, MG106395, NS00086708, D-[UL-13C6]Galacturonic acid potassium salt, G73507, F554530, Q422729, (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid, 594208B9-401C-4893-9727-674A8B6D6A89, 34150-36-2
Theoretical properties:
molecular_formula: C6H10O7
molecular_weight: 194.14 g/mol
exact_mass: 194.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 13
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 166.00 °C. @ 760.00 mm Hg
Descriptions:
pubchem: Aldehydo-D-galacturonic acid is a D-galacturonic acid. It is a conjugate acid of an aldehydo-D-galacturonate.
Compound: D-Galactopyranuronic acid
SMILES: O=C(O)[C@H]1OC(O)[C@H](O)[C@H]([C@H]1O)O
InChIKey: AEMOLEFTQBMNLQ-YMDCURPLSA-N
Synonyms: D-Galactopyranuronic acid, D-GalA, (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, Galacuronate, Galactopyranuronate, galactopyranuronic acid, D-galacturonate, CHEBI:4153, DTXSID001015577, SNFG:GalA, (D)-galacturonic acid, GalA (SNFG), RefChem:53245, GlyTouCan:G66410IV, galacturonic acid, (D)-, DTXCID0022646, CHEBI:18024, DTXCID001473828, G66410IV, hydron;2,3,4,5-tetrahydroxy-6-oxohexanoate, 211-682-6, 2,3,4,5-tetrahydroxy-6-oxohexanoic acid, 2ENU0N1DRP, 685-73-4, D-Galactopyranuronate, D-Galacturonic Acid, DTXSID2042646, GalA, Galacturonic Acid, galacturonic acid, D-, NSC-212542, MFCD00131972, 9046-38-2, C00333, 802566-71-8, GALACTURONICACID, bmse000216, SCHEMBL24470, orb1944561, EBC-54220, AKOS006283705, MG04066, AS-86517, NS00079562, F20755, P-7000, EN300-19632874, Q27106309, (2S,3R,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid, 37331-21-8
Theoretical properties:
molecular_formula: C6H10O7
molecular_weight: 194.14 g/mol
exact_mass: 194.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-galactopyranuronic acid is the pyranose form of D-galacturonic acid. It is a conjugate acid of a D-galactopyranuronate.
chebi: The pyranose form of <small>D</small>-galacturonic acid
wikipedia: d-Galacturonic acid is a sugar acid, an oxidized form of d-galactose. It is the main component of pectin, in which it exists as the polymer polygalacturonic acid. In its open form, it has an aldehyde group at C1 and a carboxylic acid group at C6. Other oxidized forms of d-galactose are d-galactonic acid (carboxylic group at C1) and meso-galactaric acid (mucic acid) (carboxylic groups at C1 and C6). It is also a uronic acid or hexuronic acid. Naturally occurring uronic acids are d-glucuronic acid, d-galacturonic acid, l-iduronic acid and d-mannuronic acid.
Compound: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
SMILES: O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C
InChIKey: PNNNRSAQSRJVSB-BXKVDMCESA-N
Synonyms: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal, RefChem:934721, GlyTouCan:G21384KD, G21384KD, aldehydo-L-rhamnose, Isodulcitol, Rhamnose, L-, Locaose, MFCD00136036, alpha-L-Rhamnoside, Rhamnose (VAN), 118214-04-3, RNS, Mannomethylose, L-, L-Mannopyranose, 6-deoxy-, UNII-QN34XC755A, (L)-rhamnose, NSC 2056, 6-deoxy L-mannose, EINECS 222-793-4, Rhaminopyranose, L-, RHAMNOSE [MI], RHAMNOSE [MART.], L-RHAMNOSE [FHFI], RHAMNOSE [WHO-DD], SCHEMBL25050, HY-N1420, EBC-46062, AKOS006281392, AKOS015840145, CS-W019751, DB02961, NSC 287050, DS-15421, R0013, EN300-343244, F214655, Q414109, C01773FD-F731-4717-A3A9-F9DEC1D61326
Theoretical properties:
molecular_formula: C6H12O5
molecular_weight: 164.16 g/mol
exact_mass: 164.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aldehydo-L-rhamnose is the acyclic form of L-rhamnose. It is an aldehyde and a L-rhamnose.
chebi: The acyclic form of <small>L</small>-rhamnose.