65400495 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 10 27 10 4 6 8 10 5 12 13 7 9 14 7 15 16 17 18 11 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 1 1 1 1 1 1 1 1 1 3 4 6 8 10 3 1 5 4 7 9 14 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 5.1646 3.7634 3.5823 2.7733 3.0823 4.3913 4.0823 2.9945 2.4945 4.1701 2 2.4633 2.2069 2.4699 4.9577 4.7013 4.0175 4.6888 3.5518 2.8236 1.9929 2.1301 2.9961 1.9352 1.3834 2.0648 5.529 1.0171 2.0352 0.3126 -0.2751 -1.2262 -0.2751 -1.2262 1.1217 -2.0352 1.1217 1.0171 0.2618 -0.5273 -1.1292 -0.5273 0.2618 -1.8428 -1.3551 1.3935 1.7176 -1.6708 -2.5368 -2.3996 1.6337 0.9523 0.4005 1.5187 3 3 3 5 8 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 165 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000180000000000000000000000000000000001A00000800000F0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8500F00000000000000000000000000000001000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-methyl-cyclopentanecarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-methyl-1-cyclopentanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-methylcyclopentane-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-methylcyclopentane-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-methyl-cyclopentane-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-methyl-cyclopentanecarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H16O2/c1-3-9(8(10)11)5-4-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCYRPOUZLUCIFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.115029749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H16O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(CCC(C1)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(CCC(C1)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 2021.05.07 156.115029749 11 2 0 2 0 0 0 0 1 -1