6427520 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 10 12 12 12 11 12 11 4 6 10 11 7 8 13 6 7 9 14 15 16 17 18 9 19 20 21 22 23 24 25 26 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 4 6 10 11 1 1 4 3 8 7 13 2 1 5 6 7 9 14 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 2.5062 4.1232 2.7771 4.5092 4.768 2.2771 4.0314 6.3412 6.6 2 3.1355 2.8646 4.2892 4.988 2.0065 1.7294 4.3492 3.4183 6.6154 7.156 1.6098 1.5182 2.3902 2.2857 3.0868 3.4434 -1.8628 -1.2421 -0.1521 0.8479 1.8138 0.7139 2.7964 0.0891 1.055 -0.7814 -1.0857 -2.7964 0.0268 2.6348 1.2717 0.4234 3.3288 2.8884 -0.467 1.3292 -0.2996 -1.1716 -1.2633 -3.0186 -3.3752 -2.5742 6 5 6 3 4 5 10 13 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 244 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0703000000000000000000000000000000182000000200000000000000000000000001A00000000000F00808002020800000400880020D2080000000020000008080100000800001200010000000004800008000388C8708F80000000000000000000000000000001000008000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl (1R,4R,5S)-5-methylbicyclo[2.2.1]hept-2-ene-5-carboxylate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (1R,4R,5S)-5-methyl-5-bicyclo[2.2.1]hept-2-enecarboxylic acid methyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl (1R,4R,5S)-5-methylbicyclo[2.2.1]hept-2-ene-5-carboxylate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl (1R,4R,5S)-5-methylbicyclo[2.2.1]hept-2-ene-5-carboxylate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (1R,4R,5S)-5-methylbicyclo[2.2.1]hept-2-ene-5-carboxylic acid methyl ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C10H14O2/c1-10(9(11)12-2)6-7-3-4-8(10)5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+,10+/m1/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 AEBDJCUTXUYLDC-WEDXCCLWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 166.09938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H14O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 166.21696 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1(CC2CC1C=C2)C(=O)OC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C[C@@]1(C[C@H]2C[C@@H]1C=C2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 166.09938 12 3 3 0 0 0 0 0 1 1