1.0 2016-09-30 22:30:14 UTC 2020-04-22 15:03:27 UTC BMDB0000410 BMDB00410 3-Hydroxy-2-methyl-[S-(R,R)]-butanoic acid 3-Hydroxy-2-methyl-[S-(R,R)]-butanoate 3-Hydroxy-2-methyl-[S-(r*,r*)]-butanoate 3-Hydroxy-2-methyl-[S-(r*,r*)]-butanoic acid [S-(R,R)]-3-Hydroxy-2-methyl-butanoate [S-(R,R)]-3-Hydroxy-2-methyl-butanoic acid C5H10O3 118.1311 118.062994186 (2R,3R)-3-hydroxy-2-methylbutanoic acid (2R,3R)-3-hydroxy-2-methylbutanoic acid 84567-98-6 C[C@@H](O)[C@@H](C)C(O)=O InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m1/s1 VEXDRERIMPLZLU-QWWZWVQMSA-N belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Short-chain hydroxy acids and derivatives Alcohol Aliphatic acyclic compound Beta-hydroxy acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Short-chain hydroxy acid Aliphatic acyclic compounds Solid logp -0.13 ALOGPS logs 0.45 ALOGPS logp 0.16 ChemAxon pka_strongest_acidic 4.51 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (2R,3R)-3-hydroxy-2-methylbutanoic acid ChemAxon average_mass 118.1311 ChemAxon mono_mass 118.062994186 ChemAxon smiles C[C@@H](O)[C@@H](C)C(O)=O ChemAxon formula C5H10O3 ChemAxon inchi InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m1/s1 ChemAxon inchikey VEXDRERIMPLZLU-QWWZWVQMSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 28.04 ChemAxon polarizability 11.8 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 496 Specdb::MsIr 497 Specdb::MsIr 498 Specdb::MsMs 288799 Specdb::MsMs 288800 Specdb::MsMs 288801 Specdb::MsMs 328045 Specdb::MsMs 328046 Specdb::MsMs 328047 Specdb::MsMs 2804025 Specdb::MsMs 2804026 Specdb::MsMs 2804027 Specdb::MsMs 2875400 Specdb::MsMs 2875401 Specdb::MsMs 2875402 Specdb::CMs 10353 Specdb::CMs 37510 Specdb::CMs 137895 Specdb::CMs 145629 Specdb::CMs 1060849 Specdb::CMs 1060851 Specdb::CMs 1060853 Specdb::CMs 1060854 Specdb::CMs 1060856 FDB022026 13628080 12313369 5399 Kikukawa, Tadashi; Imaida, Motomasa; Tai, Akira. Synthesis of the sex-attractant of pine sawflies (diprion species); (2S,3R,7R)- and (2S,3R,7S)-3,7-dimethylpentadecan-2-ol. Chemistry Letters (1982), (11), 1799-802.