1.0 2010-04-08 22:09:17 UTC 2019-11-26 03:04:05 UTC FDB010769 Methyl 3-epi-4,5-didehydrojasmonate Constituent of Jasminum species Methyl 3-epi-4,5-didehydrojasmonate is found in tea and herbs and spices. Methyl 3-epi-4,5-didehydrojasmonate C13H18O3 222.2802 222.125594442 methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate 59366-47-1 CC\C=C/C[C@@H]1[C@H](CC(=O)OC)C=CC1=O InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11+/m0/s1 RRZQRPDFHNQSJD-NRFYAWERSA-N belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic homomonocyclic compounds Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 2.27 ALOGPS logs -3.23 ALOGPS solubility 1.31e-01 g/l ALOGPS logp 2.56 ChemAxon pka_strongest_acidic 14.47 ChemAxon pka_strongest_basic -5 ChemAxon iupac methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate ChemAxon average_mass 222.2802 ChemAxon mono_mass 222.125594442 ChemAxon smiles CC\C=C/C[C@@H]1[C@H](CC(=O)OC)C=CC1=O ChemAxon formula C13H18O3 ChemAxon inchi InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11+/m0/s1 ChemAxon inchikey RRZQRPDFHNQSJD-NRFYAWERSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 64.42 ChemAxon polarizability 24.52 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 78291 Specdb::MsMs 78292 Specdb::MsMs 78293 Specdb::MsMs 138603 Specdb::MsMs 138604 Specdb::MsMs 138605 Specdb::MsMs 3605179 Specdb::MsMs 3605180 Specdb::MsMs 3605181 Specdb::MsMs 3605182 Specdb::MsMs 3605183 Specdb::MsMs 3605184 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442