296 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 7 6 13 6 7 5 6 7 8 9 10 11 12 1 1 2 2 1 1 1 1 1 1 1 1 4 5 6 7 8 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 5.4641 4.5981 2 3.732 3.732 4.5981 2.866 3.732 3.112 3.732 4.352 2.866 6.001 -0.25 1.25 -0.25 -0.25 -1.25 0.25 0.25 0.37 -1.25 -1.87 -1.25 0.87 0.06 3 4 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180603000000000000000000000000000000000000000000000000000000000000000001A00000800000D00A080020208000002000800089088000000000000000000010000000000040800000040000020000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-oxo-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-oxopropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-oxopropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-oxopropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-oxidanylidene-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-keto-2-methyl-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VOKUMXABRRXHAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 102.031694049 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 102.09 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 102.031694049 7 1 0 1 0 0 0 0 1 -1