1.0 2016-09-30 22:32:41 UTC 2020-04-22 15:04:08 UTC BMDB0000553 BMDB00553 3L,7D,11D-Phytanic acid 3l,7D,11D-Phytanate 3,7,11,15-Tetramethyl-[3S-(3R*,7S*,11S*)]-hexadecanoate 3,7,11,15-Tetramethyl-[3S-(3R*,7S*,11S*)]-hexadecanoic acid (3S,7R,11R)-3,7,11,15-Tetramethylhexadecanoate C20H40O2 312.5304 312.302830524 (3S,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid 3L,7D,11D-phytanate 31653-05-1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(O)=O InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m1/s1 RLCKHJSFHOZMDR-QRVBRYPASA-N belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Long-chain fatty acids Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Acyclic diterpenoid Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Hydrocarbon derivative Long-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Branched fatty acids Solid logp 7.28 ALOGPS logs -6.58 ALOGPS logp 7.4 ChemAxon pka_strongest_acidic 5.04 ChemAxon iupac (3S,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid ChemAxon average_mass 312.5304 ChemAxon mono_mass 312.302830524 ChemAxon smiles CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(O)=O ChemAxon formula C20H40O2 ChemAxon inchi InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m1/s1 ChemAxon inchikey RLCKHJSFHOZMDR-QRVBRYPASA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 95.28 ChemAxon polarizability 41 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 2 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::CMs 25333 Specdb::CMs 37617 Specdb::CMs 169597 Specdb::CMs 1065653 Specdb::MsMs 322081 Specdb::MsMs 322082 Specdb::MsMs 322083 Specdb::MsMs 369886 Specdb::MsMs 369887 Specdb::MsMs 369888 Specdb::MsMs 3035297 Specdb::MsMs 3035298 Specdb::MsMs 3035299 Specdb::MsMs 3104984 Specdb::MsMs 3104985 Specdb::MsMs 3104986 FDB022113 8148435 9972843 5537 Burns, Christopher J.; Field, Leslie D.; Hashimoto, Kikuko; Petteys, Brian J.; Ridley, Damon D.; Rose, Michael. Synthesis of stereoisomerically pure monoether lipids. Australian Journal of Chemistry (1999), 52(5), 387-394.