79507 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 36 37 38 39 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 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 9 14 14 4 5 6 16 10 11 12 7 17 18 8 19 20 9 21 22 9 23 24 25 13 26 27 31 32 33 28 29 30 34 35 36 15 37 38 39 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 1 1 1 1 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 36 37 38 39 3.732 2 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 3.732 4.732 2.732 4.5981 2.866 2.866 4.269 5.2087 4.8101 2.654 2.2554 4.8101 5.2087 2.2554 2.654 4.269 3.52 3.1215 2.732 2.112 2.732 4.732 5.352 4.732 4.9081 5.135 4.2881 2.246 2.866 3.486 -2 -2 1 2 0.5 0.5 -0.5 -0.5 -1 3 2 2 3.5 -2.5 -3.5 1.31 0.3923 1.0826 1.0826 0.3923 -1.0826 -0.3923 -0.3923 -1.0826 -1.31 3.5826 2.8923 2.62 2 1.38 1.38 2 2.62 2.9631 3.81 4.0369 -3.5 -4.12 -3.5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 213 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E0703000000000000000000000000000000000000000300000000000000000000000001A00000000000F14A0800202080000040008000090080000000000000000000000000000000200000002000004000000000180C0F00F80000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 [4-(1,1-dimethylpropyl)cyclohexyl] acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 acetic acid [4-(2-methylbutan-2-yl)cyclohexyl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 [4-(2-methylbutan-2-yl)cyclohexyl] acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 [4-(2-methylbutan-2-yl)cyclohexyl] ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 acetic acid (4-tert-amylcyclohexyl) ester InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C13H24O2/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14/h11-12H,5-9H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 NOFDWXVEAPTHCT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 212.17763 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C13H24O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 212.32846 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CCC(C)(C)C1CCC(CC1)OC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CCC(C)(C)C1CCC(CC1)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 212.17763 15 0 0 0 0 0 0 0 1 1