103507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 7 8 8 8 6 8 6 7 5 6 7 9 10 11 12 13 14 15 16 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 9 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5.4641 4.5981 2 3.732 3.732 4.5981 2.866 6.3301 3.732 3.112 3.732 4.352 2.866 6.6401 6.8671 6.0201 -0.25 1.25 -0.25 -0.25 -1.25 0.25 0.25 0.25 0.6 -1.25 -1.87 -1.25 0.87 -0.2869 0.56 0.7869 3 4 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 97.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A080020208000004000800089088000000000000000000010000000000040800000000000020000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 2-methyl-3-oxo-propanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-3-oxopropanoic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 2-methyl-3-oxopropanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 2-methyl-3-oxidanylidene-propanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-keto-2-methyl-propionic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h3-4H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HWYJZXYVLPKDLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 116.047344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H8O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 116.11522 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C=O)C(=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C=O)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 43.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 116.047344 8 1 0 1 0 0 0 0 1 3