92135 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 5 5 5 6 6 6 4 14 7 15 7 5 6 8 7 9 10 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 1 5 6 8 1 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 3.403 4.269 3.403 5.135 3.403 4.6675 3.8705 2.783 3.403 4.023 2 6.538 0.75 0.75 -0.75 0.25 0.75 -0.75 0.25 0.87 1.225 1.225 -0.75 -1.37 -0.75 0.44 0.44 5 4 1 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020208000002000800009008000000000000000000010000000010140000000040000520000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-hydroxybutanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-hydroxybutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-hydroxybutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-oxidanylbutanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-hydroxybutyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WHBMMWSBFZVSSR-GSVOUGTGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.5 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(CC(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@H](CC(=O)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 1 0 0 0 0 0 1 1