1.0 2016-09-30 23:10:05 UTC 2020-04-22 15:13:58 UTC BMDB0004668 BMDB04668 13-OxoODE 13-Keto-9Z,11E-octadecadienoic acid 13-KetoODE 13-KODE 13-oxo-ODE (9Z,11E)-13-Oxooctadeca-9,11-dienoic acid 13-Keto-9Z,11E-octadecadienoate (9Z,11E)-13-Oxooctadeca-9,11-dienoate 13-KODDA 13-Keto-9,11,-octadecadienoic acid 13-oxo-9,11-Octadecadienoic acid 13-Oxooctadecadienoic acid 13-OxoODE C18H30O3 294.429 294.219494826 (9Z,11E)-13-oxooctadeca-9,11-dienoic acid 13-Oxo-ODE 54739-30-9 CCCCCC(=O)\C=C\C=C/CCCCCCCC(O)=O InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ JHXAZBBVQSRKJR-BSZOFBHHSA-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. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives Acryloyl compounds Carboxylic acids Enones Hydrocarbon derivatives Ketones Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Unsaturated fatty acids Acryloyl-group Aliphatic acyclic compound Alpha,beta-unsaturated ketone Carbonyl group Carboxylic acid Carboxylic acid derivative Enone Fatty acid Hydrocarbon derivative Ketone Long-chain fatty acid Monocarboxylic acid or derivatives Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Unsaturated fatty acid Aliphatic acyclic compounds Other Octadecanoids Other Octadecanoids OxoODE enone Solid logp 5.66 ALOGPS logs -5.35 ALOGPS logp 5.6 ChemAxon pka_strongest_acidic 4.99 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (9Z,11E)-13-oxooctadeca-9,11-dienoic acid ChemAxon average_mass 294.429 ChemAxon mono_mass 294.219494826 ChemAxon smiles CCCCCC(=O)\C=C\C=C/CCCCCCCC(O)=O ChemAxon formula C18H30O3 ChemAxon inchi InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ChemAxon inchikey JHXAZBBVQSRKJR-BSZOFBHHSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 89.14 ChemAxon polarizability 36.07 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 299014 Specdb::MsMs 299015 Specdb::MsMs 299016 Specdb::MsMs 340918 Specdb::MsMs 340919 Specdb::MsMs 340920 Specdb::MsMs 2677155 Specdb::MsMs 2677156 Specdb::MsMs 2677157 Specdb::MsMs 3028559 Specdb::MsMs 3028560 Specdb::MsMs 3028561 Specdb::CMs 14911 Specdb::CMs 38781 Specdb::CMs 172916 FDB023396 4949634 6446027 C14765 68947