82227 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 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 2 3 7 8 4 5 11 4 6 12 13 14 9 15 16 9 10 17 18 19 20 21 22 23 24 25 26 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 1 2 1 4 5 11 1 1 3 1 6 4 12 2 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 2.4736 3.6137 3.8725 4.3503 5.6469 5.0935 1.6075 1.9736 5.9226 5.0586 3.3937 4.0925 4.0325 4.9634 5.652 6.2612 1.2975 1.0706 1.9175 2.5105 1.6636 1.4366 6.5052 5.6782 5.037 4.439 -0.0329 0.9242 -0.0417 1.9068 0.613 -0.9074 0.4671 -0.899 -0.3482 -1.9068 1.7452 -0.8628 2.4392 1.9988 1.233 0.6968 -0.0699 0.7771 1.004 -1.209 -1.4359 -0.589 -0.5603 -1.9284 -2.5264 -1.8852 6 5 2 3 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 186 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 00000371E0700000000000000000000000000000600000000000204000000000000000000000001800000000000F008000000200000000008002204200000000002000000008000000080000020001000000000080000800030080400F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,5<I>R</I>)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GRWFGVWFFZKLTI-RKDXNWHRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.125200510 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CCC2CC1C2(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC[C@@H]2C[C@H]1C2(C)C 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 2021.10.14 136.125200510 10 2 2 0 0 0 0 0 1 -1