1.02011-09-26 22:55:49 UTC2015-07-21 07:00:52 UTCFDB029750Methyl dihydroepijasmonateFlavouring compound [Flavornet](+)-Methyl dihydroepijasmonateC13H22O3226.312226.15689457methyl 2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetatemethyl 2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetate39647-11-5CCCCC[C@H]1[C@@H](CC(=O)OC)CCC1=OInChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1KVWWIYGFBYDJQC-MNOVXSKESA-N belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.Jasmonic acidsOrganic compoundsLipids and lipid-like moleculesFatty AcylsLineolic acids and derivativesAliphatic homomonocyclic compoundsCyclic ketonesHydrocarbon derivativesMethyl estersMonocarboxylic acids and derivativesOrganic oxidesAliphatic homomonocyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCyclic ketoneHydrocarbon derivativeJasmonic acidKetoneMethyl esterMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundlogp2.56logs-3.27solubility1.23e-01 g/llogp2.92pka_strongest_basic-6.9iupacmethyl 2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetateaverage_mass226.312mono_mass226.15689457smilesCCCCC[C@H]1[C@@H](CC(=O)OC)CCC1=OformulaC13H22O3inchiInChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1inchikeyKVWWIYGFBYDJQC-MNOVXSKESA-Npolar_surface_area43.37refractivity62.21polarizability26.35rotatable_bond_count7acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::MsMs1223479Specdb::MsMs1223480Specdb::MsMs1223481Specdb::MsMs1339117Specdb::MsMs1339118Specdb::MsMs1339119Specdb::MsMs3607372Specdb::MsMs3607373Specdb::MsMs3607374Specdb::MsMs3607375Specdb::MsMs3607376Specdb::MsMs3607377jasminjasmine