26049 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 2 3 6 7 3 4 11 5 12 8 13 14 9 15 16 17 18 19 20 21 22 9 10 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 3 4 11 3 1 3 1 2 5 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 5.4646 4.5981 4.5981 3.732 3.732 5.9646 5.9646 2.866 2.866 2 5.023 5.023 4.1306 3.3335 3.3335 4.1306 5.4277 6.2746 6.5016 6.5016 6.2746 5.4277 2.3291 2.31 1.4631 1.69 0 0.5 -0.5 1 -1 -0.866 0.866 0.5 -0.5 1 1.2362 -1.2362 1.475 1.475 -1.475 -1.475 -1.176 -1.403 -0.556 0.556 1.403 1.176 -0.81 1.5369 1.31 0.4631 3 3 2 3 11 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 186 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 00000371E0700000000000000000000000001800000000000000200000000400000000000000001800000000000F008000000200000000008002204200000000002000000008000000080000020001000000000080000800030080C00F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 BQOFWKZOCNGFEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 136.125201 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H16 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 136.23404 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=CCC2C(C1)C2(C)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=CCC2C(C1)C2(C)C 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 2012.02.08 136.125201 10 2 0 2 0 0 0 0 1 1