160471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 5 17 8 18 8 5 6 8 9 7 10 11 12 13 14 15 16 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 8 9 3 1 5 1 4 7 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6.001 2.5369 3.403 4.269 5.135 4.269 5.135 3.403 5.0051 5.135 3.649 4.269 4.889 5.755 5.135 4.515 6.538 2 -0.25 -0.25 1.25 -0.25 0.25 -1.25 1.25 0.25 -0.675 -0.6 -1.25 -1.87 -1.25 1.25 1.87 1.25 0.06 0.06 3 3 4 5 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 89.7 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020208000002000800009008000000000000000000010000000010140000000040000520000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-hydroxy-2-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-hydroxy-2-methylbutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-hydroxy-2-methylbutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-3-oxidanyl-butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-hydroxy-2-methyl-butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VEXDRERIMPLZLU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 118.062994 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H10O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 118.1311 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(C)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(C)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 57.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 118.062994 8 2 0 2 0 0 0 0 1 1