6184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 2 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 2 5.4641 4.5981 6.3301 3.732 7.1962 2.866 5.8626 5.0656 4.1996 4.9966 5.9316 6.7287 4.1306 3.3335 7.5062 7.7331 6.8862 2.866 0.56 0.56 0.06 0.06 0.56 0.56 0.06 1.035 1.035 -0.4149 -0.4149 -0.4149 -0.4149 1.035 1.035 0.0231 0.87 1.0969 -0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 41.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020200000000000800081080000000000000000000010000000000120000000000000000000000010808000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 hexanal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 hexanal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 hexanal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 hexanal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 hexanal InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JARKCYVAAOWBJS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 100.088815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H12O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 100.15888 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 17.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 100.088815 7 0 0 0 0 0 0 0 1 2