65400894 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 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 11 39 11 4 6 8 11 5 16 17 7 12 18 7 19 20 21 22 9 23 24 10 25 26 13 14 15 27 28 29 30 31 32 33 34 35 36 37 38 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 3 4 6 8 11 3 1 5 4 7 12 18 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 6.5614 5.1602 4.9791 4.1701 4.4791 5.7881 5.4791 4.3913 3.3968 2.809 5.5669 3.8913 2.2212 2 3.618 3.8601 3.6037 3.8667 6.3545 6.0981 5.4143 6.0856 4.9486 4.2204 2.8396 3.5677 3.3897 3.5269 4.3929 2.7228 1.8568 1.7196 1.6356 1.4984 2.3644 3.9825 4.1196 3.2536 6.9258 0.7172 1.7352 0.0127 -0.5751 -1.5262 -0.5751 -1.5262 0.8217 0.7172 1.5262 0.8217 -2.3352 2.3352 0.9384 2.114 -0.0382 -0.8273 -1.4292 -0.8273 -0.0382 -2.1428 -1.6551 1.0935 1.4177 0.4454 0.1212 -1.9708 -2.8368 -2.6996 2.6996 2.8368 1.9708 1.44 0.574 0.4368 1.6124 2.4784 2.6156 1.2188 3 3 3 5 8 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 239 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 00000371E0703000000000000000000000000000000180000000000000000000000000000000001A00000800000F0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8D00F00000000000000000000000000000001000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,3-dimethylbutyl)-3-methyl-cyclopentanecarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,3-dimethylbutyl)-3-methyl-1-cyclopentanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,3-dimethylbutyl)-3-methylcyclopentane-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,3-dimethylbutyl)-3-methylcyclopentane-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,3-dimethylbutyl)-3-methyl-cyclopentane-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,3-dimethylbutyl)-3-methyl-cyclopentanecarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H24O2/c1-10-5-6-13(9-10,11(14)15)8-7-12(2,3)4/h10H,5-9H2,1-4H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LRRCCTRSNNJLAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.177630004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H24O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC(C1)(CCC(C)(C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC(C1)(CCC(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 2021.05.07 212.177630004 15 2 0 2 0 0 0 0 1 -1