13061653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 3 14 6 4 5 7 6 8 9 10 11 12 13 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 4 5 7 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.5369 6.001 3.403 4.269 3.403 5.135 3.403 4.6675 3.8705 2.783 3.403 4.023 5.135 2 0.75 0.75 0.25 0.75 -0.75 0.25 0.87 1.225 1.225 -0.75 -1.37 -0.75 -0.37 0.44 5 3 1 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 42.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000800081080000000000000000000010000000010140000000040000020000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (3R)-3-hydroxybutanal IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (3R)-3-hydroxybutanal IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (3R)-3-hydroxybutanal IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (3R)-3-oxidanylbutanal IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (3R)-3-hydroxybutyraldehyde InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 HSJKGGMUJITCBW-SCSAIBSYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -0.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 88.052429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C4H8O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 88.10512 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(CC=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C[C@H](CC=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 88.052429 6 1 1 0 0 0 0 0 1 2