522677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 10 11 11 11 5 9 9 10 5 6 7 12 13 14 15 16 17 18 19 20 9 10 21 22 11 23 24 25 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 4.5981 5.4641 7.1962 2.866 3.732 2 2.866 6.3301 5.4641 7.1962 8.0622 2.866 3.3335 4.1306 1.69 1.4631 2.31 3.486 2.866 2.246 6.7287 5.9316 8.3722 8.5991 7.7522 0.25 -1.25 -1.25 0.25 -0.25 -0.25 1.25 0.25 -0.25 -0.25 0.25 -0.37 -0.7249 -0.7249 0.2869 -0.56 -0.7869 1.25 1.87 1.25 0.7249 0.7249 -0.2869 0.56 0.7869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 149 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371C0703000000000000000000000000000000000000000000000000000000000000000001A00000000000D04A080020208000004000800809008000000000000000000010000000000140800000200000420000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 isobutyl 3-oxobutanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 3-oxobutanoic acid 2-methylpropyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 2-methylpropyl 3-oxobutanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 2-methylpropyl 3-oxidanylidenebutanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 3-ketobutyric acid isobutyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 ZYXNLVMBIHVDRH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.04.04 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 158.094294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C8H14O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 158.19496 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC(C)COC(=O)CC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC(C)COC(=O)CC(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 43.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 158.094294 11 0 0 0 0 0 0 0 1 5