1.0 2010-04-08 22:04:58 UTC 2025-11-18 22:31:13 UTC FDB001428 OPC-4:0 (9r,13r)-1a,1b-dihomo-jasmonic acid is a member of the class of compounds known as cyclic ketones. Cyclic ketones are organic compounds containing a ketone that is conjugated to a cyclic moiety. Thus, (9r,13r)-1a,1b-dihomo-jasmonic acid is considered to be an octadecanoid lipid molecule (9r,13r)-1a,1b-dihomo-jasmonic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9r,13r)-1a,1b-dihomo-jasmonic acid can be found in common wheat, corn, eggplant, and flaxseed, which makes (9r,13r)-1a,1b-dihomo-jasmonic acid a potential biomarker for the consumption of these food products. (+/-)-OPC 4 3-oxo-2(2'[Z]-pentenyl)-cyclopentane-1-butanoic acid Opc 4 C14H22O3 238.3227 238.15689457 4-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoic acid 4-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoic acid 136845-17-5 CC\C=C/C[C@@H]1[C@H](CCCC(O)=O)CCC1=O InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17)/b4-3-/t11-,12-/m1/s1 LVQJNKFFJNUFNY-OPVGQWETSA-N belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Cyclic ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homomonocyclic compound Carboxylic acid Carboxylic acid derivative Cyclic ketone Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide 12-oxophytodienoic acid metabolites logp 3.14 ALOGPS logs -3.02 ALOGPS solubility 2.28e-01 g/l ALOGPS logp 3.3 ChemAxon pka_strongest_acidic 4.55 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 4-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoic acid ChemAxon average_mass 238.3227 ChemAxon mono_mass 238.15689457 ChemAxon smiles CC\C=C/C[C@@H]1[C@H](CCCC(O)=O)CCC1=O ChemAxon formula C14H22O3 ChemAxon inchi InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17)/b4-3-/t11-,12-/m1/s1 ChemAxon inchikey LVQJNKFFJNUFNY-OPVGQWETSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 67.76 ChemAxon polarizability 27.38 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 54897 Specdb::MsMs 54898 Specdb::MsMs 54899 Specdb::MsMs 118464 Specdb::MsMs 118465 Specdb::MsMs 118466 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Eggplant Type 1 specific Solanum melongena 4111 Flaxseed Type 1 specific Linum usitatissimum 4006