2.0 2015-09-08 17:48:52 -0600 2015-09-08 17:48:52 -0600 ECMDB24061 M2MDB006178 2-Methyl-3-oxopropanoic acid 2-Methyl-3-oxopropanoate C4H6O3 102.0886 102.031694058 2-methyl-3-oxopropanoic acid methylmalonate semialdehyde CC(C=O)C(O)=O InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7) VOKUMXABRRXHAR-UHFFFAOYSA-N logp -0.00 ALOGPS logs 0.42 ALOGPS solubility 2.66e+02 g/l ALOGPS logp 0.053 ChemAxon pka_strongest_acidic 3.98 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 2-methyl-3-oxopropanoic acid ChemAxon average_mass 102.0886 ChemAxon mono_mass 102.031694058 ChemAxon smiles CC(C=O)C(O)=O ChemAxon formula C4H6O3 ChemAxon inchi InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7) ChemAxon inchikey VOKUMXABRRXHAR-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 22.64 ChemAxon polarizability 9.15 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25266 Specdb::CMs 37956 Specdb::CMs 131952 Specdb::CMs 139686 Specdb::MsMs 23069 Specdb::MsMs 23070 Specdb::MsMs 23071 Specdb::MsMs 29867 Specdb::MsMs 29868 Specdb::MsMs 29869 Specdb::MsMs 2829592 Specdb::MsMs 2829593 Specdb::MsMs 2829594 Specdb::MsMs 2852410 Specdb::MsMs 2852411 Specdb::MsMs 2852412