82916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 2 5 15 16 6 13 14 4 7 11 12 8 9 10 7 17 8 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 1 17 7 3 19 1 1 6 2 18 8 4 20 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 4.4142 4.4142 2 2 3.7071 3.7071 2.7071 2.7071 1.4011 1.69 1.69 1.4011 4.7242 5.0131 5.0131 4.7242 3.9444 3.9444 2.4698 2.4698 0.5 -0.5 0.5 -0.5 1.2071 -1.2071 1.2071 -1.2071 -0.3395 -1.0369 1.0369 0.3395 -1.0369 -0.3395 0.3395 1.0369 1.7799 -1.7799 1.7799 -1.7799 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 72.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07000000000000000000000000000000000000000000000000000001000000000000018000000000008008000000000000000008000204200000000002000000808000000080000000001000000000080000800020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (1Z,5Z)-cycloocta-1,5-diene IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (1Z,5Z)-cycloocta-1,5-diene IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (1Z,5Z)-cycloocta-1,5-diene IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (1Z,5Z)-cycloocta-1,5-diene IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (1Z,5Z)-cycloocta-1,5-diene InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7- InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 VYXHVRARDIDEHS-QGTKBVGQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 108.0939 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C8H12 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 108.18088 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1CC=CCCC=C1 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1/C=C\CC/C=C\C1 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 108.0939 8 0 0 0 2 2 0 0 1 1