61016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 6 6 6 6 6 6 6 1 1 1 1 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 7 7 8 9 9 9 10 10 10 8 3 4 11 12 5 8 13 6 14 15 16 17 18 7 19 9 10 20 21 22 23 24 25 26 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 5 8 13 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8.0622 5.4641 6.3301 4.5981 6.3301 3.732 2.866 7.1962 2 2.866 5.8626 5.0656 6.8671 4.1996 4.9966 5.7101 6.3301 6.9501 3.732 7.1962 2.31 1.4631 1.69 2.246 2.866 3.486 -0.06 0.44 -0.06 -0.06 -1.06 0.44 -0.06 0.44 0.44 -1.06 0.9149 0.9149 -0.37 -0.5349 -0.5349 -1.06 -1.68 -1.06 1.06 1.06 0.9769 0.75 -0.0969 -1.06 -1.68 -1.06 3 3 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 121 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 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A080020200000000008802285280000000002000000008010000080000120001000000000080000800020800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dimethylhept-5-enal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dimethyl-5-heptenal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dimethylhept-5-enal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dimethylhept-5-enal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dimethylhept-5-enal InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YGFGZTXGYTUXBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 140.120115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H16O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 140.22274 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCC=C(C)C)C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCC=C(C)C)C=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 2011.09.13 140.120115 10 1 0 1 0 0 0 0 1 2