7794 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 27 28 29 8 6 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 9 3 5 6 12 4 13 14 7 15 16 9 17 18 19 20 21 8 22 10 11 23 24 25 26 27 28 29 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 3 5 6 12 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 27 28 29 8.9282 6.3301 5.4641 4.5981 7.1962 6.3301 3.732 2.866 8.0622 2 2.866 6.8671 5.8626 5.0656 4.1996 4.9966 7.5947 6.7976 5.7101 6.3301 6.9501 3.732 8.0622 2.31 1.4631 1.69 2.246 2.866 3.486 0.75 0.25 0.75 0.25 0.75 -0.75 0.75 0.25 0.25 0.75 -0.75 -0.06 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.75 -1.37 -0.75 1.37 -0.37 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 3 2 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 132 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A080020200000000008802285280000000002000000008010000080000120001000000000080000800030808000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethyloct-6-enal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethyl-6-octenal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethyloct-6-enal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethyloct-6-enal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethyloct-6-enal InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NEHNMFOYXAPHSD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.135765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H18O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.24932 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCC=C(C)C)CC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCC=C(C)C)CC=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 2011.09.13 154.135765 11 1 0 1 0 0 0 0 1 2