87 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 5 14 7 15 7 5 6 7 8 9 10 11 12 13 1 1 1 1 2 1 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 14 15 2.5369 6.001 5.135 4.269 3.403 4.269 5.135 4.8059 3.8015 3.0044 3.649 4.269 4.889 2 6.538 -0.25 -0.25 1.25 -0.25 0.25 -1.25 0.25 -0.56 0.7249 0.7249 -1.25 -1.87 -1.25 0.06 0.06 3 4 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 69.3 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D00A080020208000002000800009008000000000000000000010000000010040000000040000120000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-hydroxy-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-hydroxy-2-methylpropanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-hydroxy-2-methylpropanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-3-oxidanyl-propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-hydroxy-2-methyl-propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DBXBTMSZEOQQDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 104.047344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H8O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 104.10452 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CO)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CO)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 2011.09.13 104.047344 7 1 0 1 0 0 0 0 1 1