1.0 2010-04-08 22:14:06 UTC 2019-11-26 03:17:01 UTC FDB019046 2-Methyl-4-oxopentanedioic acid Constituent of Tamarindus indica (tamarind). 2-Methyl-4-oxopentanedioic acid is found in fruits. 2-methyl-4-oxo-pentanedioic Acid 2-Methyl-4-oxoglutaric acid C6H8O5 160.1247 160.037173366 2-methyl-4-oxopentanedioic acid 2-methyl-4-oxopentanedioic acid 55601-64-4 CC(CC(=O)C(O)=O)C(O)=O InChI=1S/C6H8O5/c1-3(5(8)9)2-4(7)6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11) AVSMSTWODLACGT-UHFFFAOYSA-N belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Gamma-keto acids and derivatives Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Aliphatic acyclic compounds Alpha-hydroxy ketones Alpha-keto acids and derivatives Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Methyl-branched fatty acids Organic oxides Short-chain keto acids and derivatives Aliphatic acyclic compound Alpha-hydroxy ketone Alpha-keto acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Fatty acyl Gamma-keto acid Hydrocarbon derivative Ketone Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound Short-chain keto acid logp -0.13 ALOGPS logs -0.74 ALOGPS solubility 2.90e+01 g/l ALOGPS logp 0.43 ChemAxon pka_strongest_acidic 2.84 ChemAxon pka_strongest_basic -9.7 ChemAxon iupac 2-methyl-4-oxopentanedioic acid ChemAxon average_mass 160.1247 ChemAxon mono_mass 160.037173366 ChemAxon smiles CC(CC(=O)C(O)=O)C(O)=O ChemAxon formula C6H8O5 ChemAxon inchi InChI=1S/C6H8O5/c1-3(5(8)9)2-4(7)6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11) ChemAxon inchikey AVSMSTWODLACGT-UHFFFAOYSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 33.46 ChemAxon polarizability 13.89 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8165 Specdb::MsIr 8166 Specdb::MsIr 8167 Specdb::CMs 13577 Specdb::CMs 46414 Specdb::CMs 133128 Specdb::CMs 140862 Specdb::NmrOneD 33142 Specdb::NmrOneD 33143 Specdb::NmrOneD 33144 Specdb::NmrOneD 33145 Specdb::NmrOneD 33146 Specdb::NmrOneD 33147 Specdb::NmrOneD 33148 Specdb::NmrOneD 33149 Specdb::NmrOneD 33150 Specdb::NmrOneD 33151 Specdb::NmrOneD 33152 Specdb::NmrOneD 33153 Specdb::NmrOneD 33154 Specdb::NmrOneD 33155 Specdb::NmrOneD 33156 Specdb::NmrOneD 33157 Specdb::NmrOneD 33158 Specdb::NmrOneD 33159 Specdb::NmrOneD 33160 Specdb::NmrOneD 33161 Specdb::MsMs 50742 Specdb::MsMs 50743 Specdb::MsMs 50744 Specdb::MsMs 176469 Specdb::MsMs 176470 Specdb::MsMs 176471 Specdb::MsMs 3054605 Specdb::MsMs 3054606 Specdb::MsMs 3054607 Specdb::MsMs 3116067 Specdb::MsMs 3116068 Specdb::MsMs 3116069 HMDB39447 #<Reference:0x000055ce322ffa70> Fruits Unknown generic