11858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 8 9 9 9 10 10 10 5 6 7 7 8 7 8 11 9 12 13 10 14 15 16 17 18 19 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 8 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 3.732 5.4641 4.5981 2.866 3.732 6.3301 4.5981 2.866 7.1962 2 4.4682 6.7287 5.9316 6.8862 7.7331 7.5062 1.69 1.4631 2.31 -1.25 -0.25 1.25 1.25 -0.25 0.25 0.25 0.25 -0.25 -0.25 -0.675 0.7249 0.7249 -0.7869 -0.56 0.2869 0.2869 -0.56 -0.7869 3 5 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 144 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000040000000000000000000000000000000000000000000000000000000000001A02000000000807A080420208000004000800809008000000000000000000010003004000140800000200000420000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-chloro-3-oxo-butanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-3-oxobutanoic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-chloro-3-oxobutanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-chloranyl-3-oxidanylidene-butanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-3-keto-butyric acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RDULEYWUGKOCMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.024022 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H9ClO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.58686 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C(C(=O)C)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C(C(=O)C)Cl 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 2011.09.13 164.024022 10 1 0 1 0 0 0 0 1 5