1.0 2016-09-30 22:48:05 UTC 2020-04-22 15:08:50 UTC BMDB0001844 BMDB01844 Methylsuccinic acid Methylsuccinate 2-Methylbutanedioic acid Methylsuccinic acid, (+-)-isomer (S)-2-Hydroxy-2-methylsuccinate (S)-2-Hydroxy-2-methylsuccinic acid (S)-Citramalate (S)-Citramalic acid 2-Methylbutanedioate 2-Methylsuccinate 2-Methylsuccinic acid Methyl succinate Methyl succinic acid Methylbutanedioate Methylbutanedioic acid MEZ Pyrotartarate Pyrotartaric acid C5H8O4 132.1146 132.042258744 2-methylbutanedioic acid methylsuccinic acid 498-21-5 CC(CC(O)=O)C(O)=O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Dicarboxylic acids Solid melting_point 117.5 °C water_solubility 516.5 mg/mL Human Metabolome Project logp 0.13 ALOGPS logs -0.11 ALOGPS logp 0.14 ChemAxon pka_strongest_acidic 3.99 ChemAxon iupac 2-methylbutanedioic acid ChemAxon average_mass 132.1146 ChemAxon mono_mass 132.042258744 ChemAxon smiles CC(CC(O)=O)C(O)=O ChemAxon formula C5H8O4 ChemAxon inchi InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) ChemAxon inchikey WXUAQHNMJWJLTG-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 28.11 ChemAxon polarizability 11.91 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 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::NmrOneD 1749 Specdb::NmrOneD 2399 Specdb::NmrOneD 3090 Specdb::NmrTwoD 1689 Specdb::MsMs 1696 Specdb::MsMs 1697 Specdb::MsMs 1698 Specdb::MsMs 5447 Specdb::MsMs 5448 Specdb::MsMs 304663 Specdb::MsMs 304664 Specdb::MsMs 304665 Specdb::MsMs 347932 Specdb::MsMs 347933 Specdb::MsMs 347934 Specdb::MsMs 439225 Specdb::MsMs 439226 Specdb::EiMs 855 Specdb::CMs 772 Specdb::CMs 17484 Specdb::CMs 30125 Specdb::CMs 30628 Specdb::CMs 38142 C08645 FDB022704 10349 9922 91315 DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN 2-Methylsuccinic acid 6344