1.02010-04-08 22:04:48 UTC2019-11-26 02:55:44 UTCFDB001004(Z)-13-Oxo-9-octadecenoic acidIsolated from wheat flour infested with the beetle Oryzaephilus surinamensis. (Z)-13-Oxo-9-octadecenoic acid is found in cereals and cereal products.Diethyl 2,4-diacetyl-2-(hydroxymethyl)pentanedioateC18H32O3296.4449296.23514489(9E)-13-oxooctadec-9-enoic acid(9E)-13-oxooctadec-9-enoic acid38205-11-7CCCCCC(=O)CC\C=C\CCCCCCCC(O)=OInChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7+LDYZTLZOFONHNA-VQHVLOKHSA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.Lineolic acids and derivativesOrganic compoundsLipids and lipid-like moleculesFatty AcylsLineolic acids and derivativesAliphatic acyclic compoundsCarboxylic acidsHydrocarbon derivativesKetonesLong-chain fatty acidsMonocarboxylic acids and derivativesOrganic oxidesUnsaturated fatty acidsAliphatic acyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeFatty acidHydrocarbon derivativeKetoneLong-chain fatty acidMonocarboxylic acid or derivativesOctadecanoidOrganic oxideOrganic oxygen compoundOrganooxygen compoundUnsaturated fatty acidlogp5.87logs-5.26solubility1.64e-03 g/llogp5.6pka_strongest_acidic4.99pka_strongest_basic-7.4iupac(9E)-13-oxooctadec-9-enoic acidaverage_mass296.4449mono_mass296.23514489smilesCCCCCC(=O)CC\C=C\CCCCCCCC(O)=OformulaC18H32O3inchiInChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7+inchikeyLDYZTLZOFONHNA-VQHVLOKHSA-Npolar_surface_area54.37refractivity88.04polarizability37.43rotatable_bond_count15acceptor_count3donor_count1physiological_charge-1formal_charge0Specdb::CMs17807Specdb::CMs41555Specdb::CMs156797Specdb::MsMs52260Specdb::MsMs52261Specdb::MsMs52262Specdb::MsMs117276Specdb::MsMs117277Specdb::MsMs117278Specdb::MsMs2426179Specdb::MsMs2426180Specdb::MsMs2426181Specdb::MsMs2509666Specdb::MsMs2509667Specdb::MsMs2509668HMDB29796#<Reference:0x00005556749f44b0>Breakfast cerealType 2specificCereals and cereal productsUnknowngeneric