11610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 8 9 4 10 11 5 12 13 6 14 15 16 17 18 7 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 20 21 5.4641 4.5981 6.3301 3.732 7.1962 2.866 2 5.8626 5.0656 4.1996 4.9966 5.9316 6.7287 4.1306 3.3335 7.5062 7.7331 6.8862 2.866 2 1.4631 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.2869 0.56 0.7869 -0.87 0.87 -0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 37.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 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 00000371C06000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000008000204200000000002000000800000000080000020001000000000080000000010000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 hept-1-ene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-heptene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 hept-1-ene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 hept-1-ene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 hept-1-ene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZGEGCLOFRBLKSE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 98.10955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H14 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 98.18606 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC=C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC=C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 98.10955 7 0 0 0 0 0 0 0 1 1