69903451 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 40 41 42 8 8 6 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 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 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 15 42 15 5 6 7 17 8 9 10 18 8 19 20 9 21 22 11 12 13 23 24 25 26 14 15 27 28 29 30 31 32 33 34 35 36 16 37 38 39 40 41 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 1 1 10 4 14 15 27 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 3.866 4.732 3 3 2.134 3.866 3 2.134 3.866 3 3 2 4 2.134 3.866 2.134 3.5369 3.5369 1.5234 1.9219 4.0781 4.4766 1.9219 1.5234 4.4766 4.0781 3 2.38 3 3.62 2 1.38 2 4 4.62 4 1.5234 1.9219 2.754 2.134 1.514 4.403 3.095 1.595 -1.405 0.595 -0.905 -0.905 -2.405 0.095 0.095 1.595 -3.405 -2.405 -2.405 2.095 2.095 3.095 -1.715 0.905 -0.7973 -1.4876 -1.4876 -0.7973 0.6776 -0.0127 -0.0127 0.6776 2.215 -3.405 -4.025 -3.405 -1.785 -2.405 -3.025 -3.025 -2.405 -1.785 2.2027 1.5124 3.095 3.715 3.095 3.405 3 10 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000000000001A00000800000F0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8E08F80000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-tert-butylcyclohexyl)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-tert-butylcyclohexyl)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-<I>tert</I>-butylcyclohexyl)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-tert-butylcyclohexyl)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-tert-butylcyclohexyl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-tert-butylcyclohexyl)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H26O2/c1-5-12(13(15)16)10-6-8-11(9-7-10)14(2,3)4/h10-12H,5-9H2,1-4H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HVWTUWNQJCECNN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.193280068 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H26O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1CCC(CC1)C(C)(C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1CCC(CC1)C(C)(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.193280068 16 1 0 1 0 0 0 0 1 -1