1.0 2016-09-30 22:33:44 UTC 2020-05-11 20:50:34 UTC BMDB0000622 BMDB00622 Ethylmalonic acid 1,1-Propanedicarboxylic acid 2-Ethylmalonic acid alpha-Carboxybutyric acid 1,1-Propanedicarboxylate 2-Ethylmalonate a-Carboxybutyrate a-Carboxybutyric acid alpha-Carboxybutyrate Α-carboxybutyrate Α-carboxybutyric acid Ethylmalonate Ethyl-malonic acid 2-Ethylpropanedioic acid Ethylmalonic acid C5H8O4 132.1146 132.042258744 2-ethylpropanedioic acid ethylmalonic acid 601-75-2 CCC(C(O)=O)C(O)=O InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) UKFXDFUAPNAMPJ-UHFFFAOYSA-N belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Branched fatty acids 1,3-dicarbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Dicarboxylic acids dicarboxylic acid Solid melting_point 112 - 114 °C water_solubility 712.0 mg/mL logp 0.43 ALOGPS logs -0.15 ALOGPS logp 0.66 ChemAxon pka_strongest_acidic 2.5 ChemAxon iupac 2-ethylpropanedioic acid ChemAxon average_mass 132.1146 ChemAxon mono_mass 132.042258744 ChemAxon smiles CCC(C(O)=O)C(O)=O ChemAxon formula C5H8O4 ChemAxon inchi InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) ChemAxon inchikey UKFXDFUAPNAMPJ-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 28.16 ChemAxon polarizability 11.98 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::EiMs 868 Specdb::NmrTwoD 1385 Specdb::NmrOneD 1440 Specdb::MsIr 679 Specdb::MsIr 680 Specdb::MsIr 681 Specdb::MsMs 843 Specdb::MsMs 844 Specdb::MsMs 845 Specdb::MsMs 288391 Specdb::MsMs 288392 Specdb::MsMs 288393 Specdb::MsMs 327493 Specdb::MsMs 327494 Specdb::MsMs 327495 Specdb::MsMs 440149 Specdb::MsMs 2245336 Specdb::MsMs 2248799 Specdb::MsMs 2249566 Specdb::MsMs 2250878 Specdb::MsMs 2251550 Specdb::MsMs 2347766 Specdb::MsMs 2347767 Specdb::MsMs 2347768 Specdb::MsMs 2587051 Specdb::MsMs 2587052 Specdb::MsMs 2587053 Specdb::CMs 578 Specdb::CMs 10139 Specdb::CMs 29829 Specdb::CMs 30142 Specdb::CMs 30538 Specdb::CMs 37655 Specdb::CMs 169360 Specdb::CMs 1070434 Specdb::CMs 1070436 Specdb::CMs 1070437 Fibroblasts Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Skeletal Muscle Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022147 11756 11263 C00052274 741548 4180 Zakharova, T. V.; Ternovaya, T. V.; Pirkes, S. B.; Kostromina, N. A. Study of complexing in the neodymium-ethylmalonic acid system by a spectrographic method. Zhurnal Neorganicheskoi Khimii (1979), 24(7), 1827-31.