JAZL/ChemGist-CHON huggingface dataset:
Compound: ETHYL HEPTANOATE
SMILES: O=C(OCC)CCCCCC
InChIKey: TVQGDYNRXLTQAP-UHFFFAOYSA-N
Synonyms: ETHYL HEPTANOATE, 106-30-9, Ethyl enanthate, Oenanthic ether, Ethyl heptylate, Ethyl heptoate, Ethyl oenanthate, Heptanoic acid, ethyl ester, HEPTANOIC ACID ETHYL ESTER, FEMA No. 2437, DTXSID1040112, NSC-8891, 45R404Y5X8, DTXCID9020112, CHEBI:86618, RefChem:921299, 203-382-9, 941-655-0, Enanthylic ether, Aether oenanthicus, Ethyl oenanthylate, Ethyl n-heptanoate, Oleum vitis viniferae, Ethyl enantate, Enanthic acid ethyl ester, NSC 8891, Ethyl Heptanoate(Heptanoic Acid Ethyl Ester), MFCD00009538, Heptanoic acid-ethyl ester, Ethyl heptanoate (natural), CCRIS 1344, EINECS 203-382-9, BRN 1752311, Ethylheptanoate, AI3-24251, UNII-45R404Y5X8, Ethyl heptoic acid, Ethyl heptanoic acid, Ethyl n-heptanoic acid, ETHYL N-HEPTOATE, bmse000550, SCHEMBL1585, Ethyl ester of heptanoic acid, ETHYL OENANTHATE [MI], SCHEMBL131145, SCHEMBL131788, SCHEMBL698428, SCHEMBL698429, ETHYL HEPTANOATE [FCC], orb1690250, orb2665224, SCHEMBL8086973, ETHYL HEPTANOATE [FHFI], CHEMBL3184220, SCHEMBL11229467, SCHEMBL27629506, NSC8891, AAA10630, Tox21_300382, Ethyl heptanoate, analytical standard, hexane-6-carboxylic acid ethyl ester, LMFA07010984, MSK1945-100A, SBB061117, AKOS015907945, CS-W010893, Ethyl heptanoate, >=98%, FCC, FG, HY-W010177, Ethyl heptanoate, natural, >=98%, FG, Ethyl heptanoate, ReagentPlus(R), 99%, NCGC00248014-01, NCGC00254287-01, CAS-106-30-9, DB-040684, Ethyl heptanoate, purum, >=96.0% (GC), H0031, NS00012405, ST50824697, E75824, Ethyl heptanoate, Vetec(TM) reagent grade, 98%, F544576, Q419765, Ethyl heptanoate Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C9H18O2
molecular_weight: 158.24 g/mol
exact_mass: 158.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 188.00 to 189.00 °C. @ 760.00 mm Hg
melting_point: -66.1 °C
density: 0.867-0.872
solubility: 0.29 mg/mL
Descriptions:
pubchem: Ethyl heptanoate is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It is functionally related to a heptanoic acid.
chebi: The fatty acid ethyl ester of heptanoic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl heptanoate is the ester resulting from the condensation of heptanoic acid and ethanol. Its chemical formula is CH3(CH2)5COOCH2CH3. It is a colorless liquid. It is used in the flavor industry because of its odor that is similar to grape.
SMILES: O=C(O)C=1N[C@@H](C(=O)O)C\C(\C1)=C/C=[N+]\2/c3c(cc(O[C@H]4OC([C@@H](O)[C@H]([C@@H]4O)O)CO)c(c3)O)C[C@@H]2C(=O)[O-]
InChIKey: DHHFDKNIEVKVKS-ZCSPIJTESA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Ethyl salicylate
SMILES: O=C(OCC)c1c(O)cccc1
InChIKey: GYCKQBWUSACYIF-UHFFFAOYSA-N
Synonyms: Ethyl salicylate, ETHYL 2-HYDROXYBENZOATE, 118-61-6, Sal ethyl, Mesotol, Salicylic ether, Salotan, Ethyl o-hydroxybenzoate, Benzoic acid, 2-hydroxy-, ethyl ester, Salicylic acid, ethyl ester, Salicylic ethyl ester, Sal ether, Salicyclic acid, ethyl ester, FEMA No. 2458, DTXSID1021958, 555U6TZ2MV, NSC-8209, DTXCID601958, RefChem:596399, 204-265-5, 2-Hydroxybenzoic acid ethyl ester, o-(Ethoxycarbonyl)phenol, MFCD00002215, NSC 8209, Benzoic acid, hydroxy-, ethyl ester, NCGC00181161-01, NCGC00181161-02, NCGC00181161-03, 1321-50-2, CAS-118-61-6, EINECS 204-265-5, Salicylic Acid Ethyl Ester, BRN 0907659, UNII-555U6TZ2MV, Salstan, AI3-00513, Ethyl salicyclate, Ethyl salicylate, 99%, 2-hydroxyethylbenzoic acid, WLN: QR BVO2, SCHEMBL39622, 2-ETHOXYCARBONYLPHENOL, 4-10-00-00149 (Beilstein Handbook Reference), ETHYL SALICYLATE [MI], SCHEMBL163571, SCHEMBL194889, SCHEMBL351396, SCHEMBL971903, ETHYL SALICYLATE [FCC], orb1297380, SCHEMBL1205732, SCHEMBL7481962, SCHEMBL9098406, ETHYL SALICYLATE [FHFI], CHEMBL2251610, SCHEMBL29501114, CHEBI:88839, FEMA 2458, ETHYL SALICYLATE [MART.], NSC8209, ETHYL SALICYLATE [WHO-DD], 2-hydroxy-benzoic acid ethyl ester, Tox21_112764, Tox21_113454, EBC-26118, Ethyl salicylate, analytical standard, SBB058594, STK397384, AKOS000120529, Tox21_112764_1, DB15576, DS-6424, Ethyl salicylate, >=99%, FCC, FG, FE01248, SY009877, CS-0016063, NS00012461, S0011, ST50406195, EN300-16108, D70269, F240949, METHYL SALICYLATE IMPURITY F [EP IMPURITY], Q408120, SR-01000944712, SR-01000944712-1, Z53833295, F0001-0297, InChI=1/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H
Theoretical properties:
molecular_formula: C9H10O3
molecular_weight: 166.17 g/mol
exact_mass: 166.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 233.00 to 235.00 °C. @ 760.00 mm Hg
melting_point: 1.3 °C
density: 1.125-1.131
solubility: slightly soluble in water, glycerol; soluble in organic solvents, oils
Descriptions:
pubchem: Ethyl salicylate is a hydroxybenzoic acid.
chembl: ETHYL SALICYLATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl salicylate is the ester formed by the condensation of salicylic acid and ethanol.  It is a clear liquid that is sparingly soluble in water, but soluble in alcohol and ether.  It has a pleasant odor resembling wintergreen and is used in perfumery and artificial flavors. More specifically, its aroma is described as "sweet, wintergreen, minty, floral, spicy, balsamic, tutti frutti, cooling".
SMILES: O=C1[C@@H]([C@@H](CC(=O)O)CC1)C/C=C\CC
InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: JASMONIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: O-TOLUIC ACID
SMILES: O=C(O)c1c(cccc1)C
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
Synonyms: O-TOLUIC ACID, 2-Methylbenzoic acid, 118-90-1, o-Toluylic acid, 2-Toluic acid, o-Methylbenzoic acid, Orthotoluic acid, Benzoic acid, 2-methyl-, DTXSID6026161, 9NR3033Y0U, NSC-2193, DTXCID006161, CHEBI:36632, RefChem:6079, 204-284-9, Toluic acid, Benzoic acid, methyl-, 2-Methyl-Benzoic Acid, 2-Benzoate, MFCD00002477, 2-Methyl benzoic acid, 25567-10-6, o-ToluicAcid-13C2, ortho-toluic acid, 2-Methylbenzoicacid, NSC 2193, EINECS 204-284-9, BRN 1072103, orthotoluate, UNII-9NR3033Y0U, AI3-15625, O-Toluylate, methylbenzoic acid, 2-Benzoic acid, 2-methyl benzoate, 2-methyl-benzoate, 3SK, o-Toluic acid, 99%, Ortho methyl benzoic acid, TOLUIC ACID, O-, bmse000557, SCHEMBL4152, WLN: QVR B1, O-TOLUIC ACID [MI], SCHEMBL49951, METHYL,(BENZOYLOXY)-, MLS002152917, BENZOIC ACID,2-METHYL, SCHEMBL142530, SCHEMBL753675, CHEMBL114957, orb1299249, SCHEMBL1899738, SCHEMBL2550138, SCHEMBL2553639, SCHEMBL5576097, SCHEMBL8730260, SCHEMBL10444025, SCHEMBL29414127, UNII-I889W3548N, NSC2193, HMS3039K11, HMS5085K10, EINECS 247-107-0, Tox21_200086, EBC-46250, s6217, SBB040521, STK498487, AKOS000119477, AC-5963, CS-W020111, FT34624, I889W3548N, NCGC00090891-01, NCGC00090891-02, NCGC00257640-01, AS-10809, CAS-118-90-1, HY-41494, SMR001224517, SY008811, DB-265507, o-Toluic acid, puriss., >=99.5% (T), NS00009693, ST50213875, EN300-21374, C07215, D77873, AB-131/40195545, F242818, Q3291707, 2-Methylbenzoic acid; o-Methylbenzoate; o-Toluylic acid, F2191-0132, Z104495626, 2-Methylbenzoic acid ;  o-Methylbenzoate ;  o-Toluylic acid, InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10, 442197-98-0
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 496 to 498 °F at 760 mmHg (NTP, 1992)
melting_point: 225 to 226 °F (NTP, 1992)
density: 1.062 at 239 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 66 °F (NTP, 1992)
Descriptions:
pubchem: O-toluic acid is a methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has a role as a xenobiotic metabolite. It is a conjugate acid of an o-toluate.
chebi: A methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2.
chembl: TOLUIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: p-Toluic acid (4-methylbenzoic acid) is a substituted benzoic acid with the formula CH3C6H4CO2H.   It is a white solid that is poorly soluble in water but soluble in acetone. A laboratory route to p-toluic acid involves oxidation of p-cymene with nitric acid.
Compound: 3-Methylbenzoic acid
SMILES: O=C(O)c1cc(ccc1)C
InChIKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-N
Synonyms: 3-Methylbenzoic acid, M-TOLUIC ACID, 99-04-7, m-Toluylic acid, 3-Toluic acid, Benzoic acid, 3-methyl-, meta-Toluic acid, m-Methylbenzoic acid, beta-Methylbenzoic acid, beta-Bethylbenzoic acid, 1UA7K8EEXT, DTXSID1021617, NSC-2214, DTXCID401617, CHEBI:10589, RefChem:800396, 202-723-9, 3-Methyl-Benzoic Acid, MFCD00002523, 3-Methylbenzoic acid(Flakes or Chunks or Granular), beta-bethylbenzoate, 3-Methylbenzoicacid, CAS-99-04-7, M-ToluicAcidForSynthesis, NSC 2214, EINECS 202-723-9, UNII-1UA7K8EEXT, BRN 0970526, meta-toluate, m-Toluylate, AI3-15626, b-Bethylbenzoate, b-Methylbenzoate, 3-methyl-benzoate, beta-Methylbenzoate, OVV, 3-methylbenzic acid, b-Bethylbenzoic acid, b-Methylbenzoic acid, m-methyl-benzoic acid, meta-methylbenzoic acid, 3-toluic acid, zinc salt, bmse000553, 3-toluic acid, barium salt, NCIOpen2_000993, 3-toluic acid, cadmium salt, M-TOLUIC ACID [MI], SCHEMBL14406, BENZOIC ACID,3-METHYL, CHEMBL67450, SCHEMBL127587, SCHEMBL548920, SCHEMBL753676, orb2939767, orb3023351, SCHEMBL3735378, SCHEMBL5465264, SCHEMBL7522303, SCHEMBL8729235, SCHEMBL8729236, SCHEMBL29382709, NSC2214, Tox21_201591, Tox21_302796, SBB040526, STK397307, AKOS000120442, EBC-612985, FT34454, m-Toluic acid, ReagentPlus(R), 99%, NCGC00091271-01, NCGC00091271-02, NCGC00091271-03, NCGC00256583-01, NCGC00259140-01, AS-10810, HY-78571, CS-0008583, NS00009029, ST50213886, EN300-18413, C07211, D70873, m-Toluic acid, Vetec(TM) reagent grade, 98%, AB-131/40222909, F242869, doi:10.14272/GPSDUZXPYCFOSQ-UHFFFAOYSA-N.1, Q1241221, Z57913535, F2191-0114, 3-Methylbenzoic acid; m-Methylbenzoic acid; m-Toluylic acid; beta-Methylbenzoic acid, InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10, OW9
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 504 °F at 760 mmHg (sublimes) (NTP, 1992)
melting_point: 232 to 235 °F (NTP, 1992)
density: 1.054 at 234 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 66 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 207 °F (NTP, 1992)
Descriptions:
pubchem: M-toluic acid is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.
chebi: A methylbenzoic acid carrying a methyl substituent at position 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: p-Toluic acid (4-methylbenzoic acid) is a substituted benzoic acid with the formula CH3C6H4CO2H.   It is a white solid that is poorly soluble in water but soluble in acetone. A laboratory route to p-toluic acid involves oxidation of p-cymene with nitric acid.
Compound: Docosanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC
InChIKey: UKMSUNONTOPOIO-UHFFFAOYSA-N
Synonyms: Docosanoic acid, Behenic acid, 112-85-6, N-DOCOSANOIC ACID, 1-Docosanoic acid, Hydrofol Acid 560, Hydrofol 2022-55, Glycon B-70, Docosoic acid, Hystrene 5522, Hystrene 9022, Glycon B 70, Prifrac 2989, Edenor C 22-85R, CHEBI:28941, CRODACID B, ORISTAR BA, C22:0, NSC-32364, H390488X0A, EXL-5, PRIFRAC 2987, NAA 22S, NAA 222S, DTXSID3026930, NSC32364, fatty acid 22:0, RefChem:29729, DTXCID306930, 204-010-8, MFCD00002807, FA 22:0, Docosanoic acid (Chunks or pellets or flakes), HSDB 5578, EINECS 204-010-8, NSC 32364, Behensaeure, Docosansaeure, Dokosansaeure, Docosanic acid, n-Docosanoate, AI3-52709, 1-Docosanoate, UNII-H390488X0A, docosanoyl alcohol, Behenic acid, 99%, Prifac 2987, Behenic Acid, Technical, Docosanoic acid, ?99%, Saturated fatty acid C22, Docosanoic acid-2,2-D2, BEHENIC ACID [MI], EC 204-010-8, SCHEMBL6579, EXL 5, Behenic acid; Docosanoic acid, SCHEMBL251332, SCHEMBL501797, DOCOSANOIC ACID [HSDB], orb1301390, orb3025605, CH3-[CH2]20-COOH, CHEMBL1173474, AGP-103, Behenic acid, analytical standard, MSK1721, BBL025601, BDBM50488776, LMFA01010022, s5381, SBB061345, STL146320, AKOS005720830, CCG-267927, CS-W013765, EBC-436044, FB15647, HY-W013049, NCGC00475914-02, AS-54401, B 95, B-95, BP-14051, D0963, NS00005465, ST50330649, C08281, P50011, F240759, Q422590, BRD-K91495480-001-02-2, E2AAC59F-4B8D-460C-9C6E-E4E82C905122
Theoretical properties:
molecular_formula: C22H44O2
molecular_weight: 340.6 g/mol
exact_mass: 340.334130642 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 20
heavy_atom_count: 24
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Waxy solid
color: Waxy solid
boiling_point: 306 °C at 60 mm Hg
melting_point: 79.95 °C
density: 0.8221 at 100 °C/4 °C
solubility: 0.102 g are sol in 100 g of 90% ethanol at 17 °C;0.218 g are sol in 100 ml of 91.5% ethanol at 25 °C; 0.116 g are sol in 100 ml of 86.2% ethanol at 25 °C; 0.011 g are sol in 100 ml of 63.07% ethanol at 25 °C; 0.1922 g are sol in 100 g of ether at 16 °C
vapor_pressure: 0.00000007 [mmHg]
Descriptions:
pubchem: Docosanoic acid is a straight-chain, C22, long-chain saturated fatty acid. It has a role as a plant metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a behenate.
chebi: A straight-chain, C<small><sub>22</sub></small>, long-chain saturated fatty acid.
chembl: BEHENIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Behenic acid (also docosanoic acid) is a carboxylic acid, the saturated fatty acid with formula C21H43COOH. In appearance, it consists of white solid although impure samples appear yellowish.
Compound: Tetracosanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCC
InChIKey: QZZGJDVWLFXDLK-UHFFFAOYSA-N
Synonyms: Tetracosanoic acid, Lignoceric acid, 557-59-5, N-TETRACOSANOIC ACID, RK3VCW5Y1L, DTXSID6021664, CHEBI:28866, fatty acid 24:0, RefChem:153409, DTXCID701664, 209-180-7, Carnaubic acid, MFCD00002810, FA 24:0, C24:0, UNII-RK3VCW5Y1L, Lignozerinsaeure, Tetracosansaeure, lingnoceric acid, tetracosoic acid, Tetracosanoicacid, tetracosanic acid, tetrecosanoic acid, tetraicosanoic acid, isoselachoceric acid, tetraeicosanoic acid, EINECS 209-180-7, tetracosanoic acid (lignoceric acid), 15-tetracosanoic acid, tetracosane carbonic acid, LIGNOCERIC ACID [MI], SCHEMBL132795, orb1296941, orb3025397, SCHEMBL3406713, SCHEMBL4141832, CH3-[CH2]22-COOH, CHEMBL1173620, MSK1723, FL 88, LMFA01010024, SBB061610, STL301830, AKOS015892947, EBC-616089, FT63195, AS-48043, BP-14053, Lignoceric acid, >=99% (capillary GC), SY013912, DB-052789, HY-121883, CS-0083602, NS00020095, ST51047617, C08320, F17588, Q422634, EEF1376B-508E-4043-94E9-AC29747EA6AB, BZV
Theoretical properties:
molecular_formula: C24H48O2
molecular_weight: 368.6 g/mol
exact_mass: 368.365430770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 22
heavy_atom_count: 26
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 84.2 °C
Descriptions:
pubchem: Tetracosanoic acid is a C24 straight-chain saturated fatty acid. It has a role as a volatile oil component, a plant metabolite, a human metabolite and a Daphnia tenebrosa metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetracosanoate.
chebi: A C<small><sub>24</sub></small> straight-chain saturated fatty acid.
chembl: LIGNOCERIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lignoceric acid, or tetracosanoic acid, is the saturated fatty acid with formula C23H47COOH. It is found in wood tar, various cerebrosides, and in small amounts in most natural fats. The fatty acids of peanut oil contain small amounts of lignoceric acid (1.1% – 2.2%). This fatty acid is also a byproduct of lignin production.
Reduction of lignoceric acid yields lignoceryl alcohol.
Compound: Copaene
SMILES: C1(=CC[C@@H]2[C@@]3([C@H]1[C@H]2[C@H](C(C)C)CC3)C)C
InChIKey: VLXDPFLIRFYIME-BTFPBAQTSA-N
Synonyms: Copaene, 3856-25-5, Aglaiene, (-)-copaene, UNII-0V56HXQ8N5, 0V56HXQ8N5, COPAENE [MI], EINECS 223-364-4, COPAENE, .ALPHA.-, (1R,2S,6S,7S,8S)-1,3-Dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene, 8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene, TRICYCLO(4.4.0.02,7)DEC-3-ENE, 8-ISOPROPYL-1,3-DIMETHYL-, (1R,2S,6S,7S,8S)-(-)-8-ISOPROPYL-1,3-DIMETHYLTRICYCLO(4.4.0.02,7)DEC-3-ENE, (1R,2S,6S,7S,8S)-(-)-8-Isopropyl-1,3-dimethyltricyclo[4.4.0.02,7]dec-3-ene, (1R,2S,6S,7S,8S)-1,3-Dimethyl-8-(1-methylethyl)tricyclo[4.4.0.02,7]dec-3-ene, TRICYCLO(4.4.0.02,7)DEC-3-ENE, 1,3-DIMETHYL-8-(1-METHYLETHYL)-, (1R,2S,6S,7S,8S)-, TRICYCLO(4.4.0.02,7)DEC-3-ENE, 8-ISOPROPYL-1,3-DIMETHYL-, (1R,2S,6S,7S,8S)-(-)-, 8-isopropyl-1,3-dimethyltricyclo[4.4.0.02,7]dec-3-ene, DTXSID30873067, alpha-Copanene, (1R,2S,6S,7S,8S)-1,3-Dimethyl-8-(1-methylethyl)tricyclo(4.4.0.02,7)dec-3-ene, (1R,2S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo(4.4.0.02,7)dec-3-ene, I+--Copanene, (-)-I+--Copaene, COPAENE, ALPHA-, RefChem:127839, 1,3-dimethyl-8-propan-2-yltricyclo(4.4.0.02,7)dec-3-ene, 1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene, DTXCID601324318, a-copaene, (-)-alpha-Copaene, (-)-a-Copaene, a-Copaene (>90%), (1R,2S,6S,7S,8S)-8-Isopropyl-1,3-dimethyltricyclo[4.4.0.02,7]dec-3-ene, .alpha.-Copaene, SCHEMBL194080, orb2278599, (-)-.ALPHA.-COPAENE, VLXDPFLIRFYIME-BTFPBAQTSA-N, HY-122485, CS-0085720, 4FB740C8-9DD2-4B6A-A38A-AD843ADB56A5, Q27237288, tricyclo[4.4.0.0]dec-3-ene (1R,2S,6S,7S,8S)-8-isopropyl-1,3-dimethyl)-
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A sesquiterpene that is tricyclo[4.4.0.0<small><sup>2,7</small></sup>]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1<i>S</i>,6<i>S</i>,7<i>S</i>,8<i>S</i>-diastereomer).
wikipedia: Copaene, or more precisely, α-copaene, is the common (or trivial) chemical name of an oily liquid hydrocarbon that is found in a number of essential oil-producing plants. The name is derived from that of the resin-producing tropical copaiba tree, Copaifera langsdorffii, from which the compound was first isolated in 1914. Its structure, including the chirality, was determined in 1963. The double-bond isomer with an exocyclic-methylene group, β-copaene, was first reported in 1967.
Chemically, the copaenes are tricyclic sesquiterpenes. The molecules are chiral, and the α-copaene enantiomer most commonly found in higher plants exhibits a negative optical rotation of about −6°. The rare (+)-α-copaene is also found in small amounts in some plants. (+)-α-copaene is of economic significance because it is strongly attracting to an agricultural pest, the Mediterranean fruit fly Ceratitis capitata.
Compound: MMDA
SMILES: O1c2c(OC)cc(CC(N)C)cc2OC1
InChIKey: YQYUWUKDEVZFDB-UHFFFAOYSA-N
Synonyms: MMDA, 5-Methoxy-3,4-methylenedioxyamphetamine, 13674-05-0, 3-Methoxy-alpha-methyl-4,5-methylenedioxyphenethylamine, 3-Methoxy-4,5-methylenedioxyphenylisopropylamine, RG7FY73ZAA, 3-Methoxy-4,5-methylenedioxyamphetamine, 3-METHOXY-METHYLENEDIOXYAMPHETAMINE, beta-Methoxy-alpha-methyl-4,5-(methylenedioxy)phenethyl amine, 1,3-Benzodioxole-5-ethanamine, 7-methoxy-alpha-methyl, 1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine, RefChem:911472, (+-)-MMDA, DEA No. 7401, Amphetamine, 3,4-methylenedioxy-5-methoxy, Phenethylamine, alpha-methyl-3-methoxy-4,5-(methylenedioxy)-, (+/-)-MMDA, Phenethylamine, 3-methoxy-alpha-methyl-4,5-(methylenedioxy)-, mmda (drug), NCGC00247692-01, UNII-RG7FY73ZAA, BRN 1246630, 5-methoxy-MDA, 1,3-benzodioxole-5-ethanamine, 7-methoxy-alpha-methyl-, MMDA (PSYCHEDELIC), CHEMBL126506, SCHEMBL1739571, SCHEMBL29827751, DTXSID50860757, YQYUWUKDEVZFDB-UHFFFAOYSA-N, Phenethylamine, 3-methoxy-.alpha.-methyl-4,5-(methylenedioxy)-, (.+/-.)-MMDA, DB01442, NS00018454, C22812, Q4030702, 1,3-Benzodioxole-5-ethanamine, 7-methoxy-a-methyl-, (+/-)-5-METHOXY-3,4-METHYLENEDIOXYAMPHETAMINE, 2-(7-Methoxy-1,3-benzodioxol-5-yl)-1-methylethylamine, 1,3-Benzodioxole-5-ethanamine, 7-methoxy-a-methyl- (9CI), 3-Methoxy-.alpha.-methyl-4,5-methylenedioxyphenethylamine, 1,3-Benzodioxole-5-ethanamine, 7-methoxy-alpha-methyl (9CI), 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-ylazanium chloride, 3-METHOXY-.ALPHA.-METHYL-4,5-(METHYLENEDIOXY)PHENETHYLAMINE, 3-METHOXY-ALPHA-METHYL-4,5-(METHYLENEDIOXY)PHENETHYLAMINE, Phenethylamine, .alpha.-methyl-3-methoxy-4,5-(methylenedioxy)-, .BETA.-METHOXY-.ALPHA.-METHYL-4,5-(METHYLENEDIOXY)PHENETHYL AMINE
Theoretical properties:
molecular_formula: C11H15NO3
molecular_weight: 209.24 g/mol
exact_mass: 209.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 53.7 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: MMDA may refer to:

Madras Metropolitan Development Authority, former name of Chennai Metropolitan Development Authority
Metropolitan Manila Development Authority
MMDA (drug) (3-methoxy-4,5-methylenedioxyamphetamine), a psychedelic drug
Money Market Deposit Account, also known as Money Market Account
Metropolitan, municipal and district authority, a collective term to describe the local administrative divisions of Ghana. See Districts of Ghana.