8135 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 9 10 6 11 12 4 7 13 14 8 15 16 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 3 1 6 2 18 8 4 20 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 2.7071 3.7071 2.7071 3.7071 2 4.4142 2 4.4142 2.1702 2.8676 3.5466 4.244 2.8676 2.1702 4.244 3.5466 1.4272 4.987 1.4272 4.987 -1.2071 -1.2071 1.2071 1.2071 -0.5 -0.5 0.5 0.5 -1.5171 -1.806 -1.806 -1.5171 1.806 1.5171 1.5171 1.806 -0.7373 -0.7373 0.7373 0.7373 1 1 5 6 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07000000000000000000000000000000000000000000000000000001000000000000018000000000008008000000000000000008000204200000000002000000808000000080000000001000000000080000800020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cycloocta-1,5-diene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cycloocta-1,5-diene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cycloocta-1,5-diene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cycloocta-1,5-diene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cycloocta-1,5-diene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cycloocta-1,5-diene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYXHVRARDIDEHS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 108.093900383 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 108.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC=CCCC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC=CCCC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 108.093900383 8 0 0 0 2 0 2 0 1 -1