21977428 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 16 16 13 14 12 16 12 15 32 15 7 8 12 17 9 15 18 10 19 20 11 21 22 11 23 24 25 26 14 16 27 28 29 30 31 1 1 1 1 2 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 6 7 8 12 17 3 1 7 6 9 15 18 3 1 13 1 14 16 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 7.8671 6.001 4.269 2.5369 3.403 5.135 4.269 6.001 4.269 6.001 5.135 5.135 6.8671 7.3671 3.403 6.001 5.672 4.269 6.6116 6.2131 3.6584 4.0569 6.2131 6.6116 4.7365 5.5335 7.0275 7.842 6.8921 5.789 5.3905 2 2.067 0.567 0.567 -1.433 0.067 -0.933 -1.433 -1.433 -2.433 -2.433 -2.933 0.067 2.067 2.933 -0.933 1.567 -0.623 -0.813 -1.5407 -0.8504 -2.3253 -3.0156 -3.0156 -2.3253 -3.408 -3.408 1.4681 3.3315 3.3315 2.1496 1.4593 -1.123 3 3 3 6 7 13 12 15 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000001200000000000000300000000000000000000000001A00000800000D14A08002000800000600080000900800000000000000000001000000010012000000024000050000020001CBC8A08E80000000000000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(oxiran-2-ylmethoxycarbonyl)cyclohexanecarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-oxiranylmethoxy(oxo)methyl]-1-cyclohexanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(oxiran-2-ylmethoxycarbonyl)cyclohexane-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(oxiran-2-ylmethoxycarbonyl)cyclohexane-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(oxiran-2-ylmethoxycarbonyl)cyclohexane-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-glycidoxycarbonylcyclohexanecarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H16O5/c12-10(13)8-3-1-2-4-9(8)11(14)16-6-7-5-15-7/h7-9H,1-6H2,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WKJICCKTDQDONB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C(C1)C(=O)O)C(=O)OCC2CO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C(C1)C(=O)O)C(=O)OCC2CO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.09977361 16 3 0 3 0 0 0 0 1 -1