1.0 2016-09-30 22:52:38 UTC 2020-04-22 15:10:11 UTC BMDB0002207 BMDB02207 3-Hydroxyisoheptanoic acid 3-Hydroxyisoheptanoate 3-Hydroxy-5-methylhexanoate 3-Hydroxy-5-methylhexanoic acid 3-Hydroxyisoheptanoic acid C7H14O3 146.1843 146.094294314 3-hydroxy-5-methylhexanoic acid 3-hydroxyisoheptanoic acid 40309-49-7 CC(C)CC(O)CC(O)=O InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10) SCAWECGFPWPHAR-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Branched fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic acyclic compound Beta-hydroxy acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Medium-chain hydroxy acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic acyclic compounds Solid logp 0.92 ALOGPS logs -0.47 ALOGPS logp 0.87 ChemAxon pka_strongest_acidic 4.77 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3-hydroxy-5-methylhexanoic acid ChemAxon average_mass 146.1843 ChemAxon mono_mass 146.094294314 ChemAxon smiles CC(C)CC(O)CC(O)=O ChemAxon formula C7H14O3 ChemAxon inchi InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10) ChemAxon inchikey SCAWECGFPWPHAR-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 37.14 ChemAxon polarizability 15.82 ChemAxon rotatable_bond_count 4 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::CMs 13095 Specdb::CMs 38316 Specdb::CMs 158757 Specdb::MsMs 294772 Specdb::MsMs 294773 Specdb::MsMs 294774 Specdb::MsMs 335581 Specdb::MsMs 335582 Specdb::MsMs 335583 Specdb::MsMs 3043618 Specdb::MsMs 3043619 Specdb::MsMs 3043620 Specdb::MsMs 3099745 Specdb::MsMs 3099746 Specdb::MsMs 3099747 Specdb::MsIr 1684 Specdb::MsIr 1685 Specdb::MsIr 1686 Specdb::NmrOneD 10262 Specdb::NmrOneD 10263 Specdb::NmrOneD 10264 Specdb::NmrOneD 10265 Specdb::NmrOneD 10266 Specdb::NmrOneD 10267 Specdb::NmrOneD 10268 Specdb::NmrOneD 10269 Specdb::NmrOneD 10270 Specdb::NmrOneD 10271 Specdb::NmrOneD 10272 Specdb::NmrOneD 10273 Specdb::NmrOneD 10274 Specdb::NmrOneD 10275 Specdb::NmrOneD 10276 Specdb::NmrOneD 10277 Specdb::NmrOneD 10278 Specdb::NmrOneD 10279 Specdb::NmrOneD 10280 Specdb::NmrOneD 10281 FDB022907 168187 193804 165406 6547 Annunziata, Rita; Cinquini, Mauro; Gilardi, Amilcare. Optically active 2-(arylsulfinylmethyl)-oxazolines, chiral enol acetate equivalents in aldol-type condensations. Synthesis (1983), (12), 1016-17.