1.0 2016-09-30 22:30:23 UTC 2020-04-22 15:03:29 UTC BMDB0000417 BMDB00417 3D,7D,11D-Phytanic acid 3D,7D,11D-Phytanate ((3R,7R,11R)-)3,7,11,15-Tetramethylhexadecanoate ((3R,7R,11R)-)3,7,11,15-Tetramethylhexadecanoic acid 3,7,11,15-Tetramethyl-D,D,D-hexadecanoate 3,7,11,15-Tetramethyl-D,D,D-hexadecanoic acid 3,7,11,15-Tetramethyl-[3R-(3R*,7R*,11R*)]-hexadecanoate 3,7,11,15-Tetramethyl-[3R-(3R*,7R*,11R*)]-hexadecanoic acid D,D,D-Phytanate D,D,D-Phytanic acid (3R,7R,11R)-1-Phytanoate C20H40O2 312.5304 312.302830524 (3R,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid phytanoic acid 18654-64-3 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-GUDVDZBRSA-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 Solid logp 7.28 ALOGPS logs -6.58 ALOGPS logp 7.4 ChemAxon pka_strongest_acidic 5.04 ChemAxon iupac (3R,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-GUDVDZBRSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 95.28 ChemAxon polarizability 40.96 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 9525 Specdb::CMs 37517 Specdb::CMs 157171 Specdb::CMs 1061042 Specdb::MsMs 70323 Specdb::MsMs 70324 Specdb::MsMs 70325 Specdb::MsMs 128799 Specdb::MsMs 128800 Specdb::MsMs 128801 Specdb::MsMs 2810822 Specdb::MsMs 2810823 Specdb::MsMs 2810824 Specdb::MsMs 2895598 Specdb::MsMs 2895599 Specdb::MsMs 2895600 FDB013514 8556273 10380830 5406 Sita, Lawrence R. Convenient highly stereoselective syntheses of (3R,7R,11R)- and (3S,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid (phytanic acid) and the corresponding 3,7,11,15-tetramethylhexadecan-1-ols. Journal of Organic Chemistry (1993), 58(19), 5285-7.