1.0 2010-04-08 22:08:09 UTC 2018-05-28 22:21:15 UTC FDB008587 Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate Constituent of the seeds of Bixa orellana (annatto). Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate C15H18O3 246.3016 246.125594442 methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate 201996-40-9 COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=O InChI=1S/C15H18O3/c1-13(7-4-5-12-16)8-6-9-14(2)10-11-15(17)18-3/h4-12H,1-3H3/b5-4+,8-6+,11-10+,13-7+,14-9+ MDXPQYRVTKKYEX-BWKOTIHCSA-N belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Acyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic acyclic compounds Enals Enoate esters Fatty acid esters Hydrocarbon derivatives Medium-chain aldehydes Methyl esters Monocarboxylic acids and derivatives Organic oxides Acyclic monoterpenoid Aldehyde Aliphatic acyclic compound Alpha,beta-unsaturated aldehyde Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enal Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Medium-chain aldehyde Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 3.61 ALOGPS logs -3.98 ALOGPS solubility 2.58e-02 g/l ALOGPS logp 2.78 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate ChemAxon average_mass 246.3016 ChemAxon mono_mass 246.125594442 ChemAxon smiles COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=O ChemAxon formula C15H18O3 ChemAxon inchi InChI=1S/C15H18O3/c1-13(7-4-5-12-16)8-6-9-14(2)10-11-15(17)18-3/h4-12H,1-3H3/b5-4+,8-6+,11-10+,13-7+,14-9+ ChemAxon inchikey MDXPQYRVTKKYEX-BWKOTIHCSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 78.29 ChemAxon polarizability 28.71 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11068 Specdb::CMs 135341 Specdb::CMs 143075 Specdb::MsMs 53256 Specdb::MsMs 53257 Specdb::MsMs 53258 Specdb::MsMs 173061 Specdb::MsMs 173062 Specdb::MsMs 173063 Specdb::MsMs 2767055 Specdb::MsMs 2767056 Specdb::MsMs 2767057 Specdb::MsMs 2912312 Specdb::MsMs 2912313 Specdb::MsMs 2912314 HMDB31900 #<Reference:0x000055ce3218d8e0>