70467679 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 27 28 29 30 31 32 33 34 35 8 8 6 6 6 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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 14 35 14 5 6 7 11 8 9 10 12 8 18 19 9 16 17 10 20 21 26 27 24 25 22 23 13 28 29 14 30 31 15 32 33 34 1 1 2 1 1 1 1 1 1 1 1 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 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 27 28 29 30 31 32 33 34 35 3.9042 5.1289 3.9735 3.7147 3.603 2 5.3725 2.7369 2.342 5.1137 4.2324 3.4559 5.1983 4.163 5.4571 1.8057 1.4142 4.1847 3.3397 5.9664 5.5674 4.9187 5.7076 1.7636 2.5765 2.4322 2.194 4.1783 3.6147 2.894 3.1003 5.6367 6.056 5.0187 4.3426 -2.6786 -1.4538 0.9263 -0.0396 2.275 0.3081 0.4175 1.775 -0.6316 -0.5484 1.8922 -1.0055 2.151 -1.7126 3.117 0.8968 0.1049 2.4895 2.8363 0.2397 1.0061 -1.137 -0.7262 -0.8549 -1.2056 2.3149 1.4755 2.5099 1.9463 -0.7435 -1.5134 1.7126 3.2774 3.5554 -3.117 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 256 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07030000000000000000000000000000000000000003060C0000000000000000000001A00000800000E00808000000800000200880020D2080000000020000008000100000800001200010000400004800000000188C8E08F00000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1-allyl-4-bicyclo[2.2.2]octanyl)acetic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1-prop-2-enyl-4-bicyclo[2.2.2]octanyl)acetic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1-prop-2-enyl-4-bicyclo[2.2.2]octanyl)acetic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1-prop-2-enyl-4-bicyclo[2.2.2]octanyl)ethanoic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1-allyl-4-bicyclo[2.2.2]octanyl)acetic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C13H20O2/c1-2-3-12-4-7-13(8-5-12,9-6-12)10-11(14)15/h2H,1,3-10H2,(H,14,15) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 CQGBCJYWCGMDRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 3.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 208.14633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C13H20O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 208.2967 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C=CCC12CCC(CC1)(CC2)CC(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C=CCC12CCC(CC1)(CC2)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 208.14633 15 0 0 0 0 0 0 0 1 1