70503394 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 10 39 10 4 5 7 18 6 9 19 8 10 20 11 21 22 23 24 25 12 26 27 13 14 28 29 30 31 32 33 15 34 16 35 17 36 17 37 38 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 4 5 7 18 3 1 4 3 6 9 19 3 1 5 3 8 10 20 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 4.5981 5.4641 3.732 2.866 3.732 2 4.5981 2.866 2.866 4.5981 2 2.866 3.732 2 3.732 2 2.866 3.732 2.866 3.732 1.3894 1.788 4.2881 5.135 4.9081 2.2554 2.654 2.62 2 1.38 3.486 2.866 2.246 4.269 1.4631 4.269 1.4631 2.866 5.135 2.845 1.345 0.345 -0.155 1.345 0.345 -0.155 1.845 -1.155 1.845 1.345 2.845 -1.655 -1.655 -2.655 -2.655 -3.155 -0.275 0.465 1.965 0.4527 -0.2376 -0.6919 -0.465 0.3819 1.9527 1.2624 1.345 1.965 1.345 2.845 3.465 2.845 -1.345 -1.345 -2.965 -2.965 -3.775 3.155 3 3 3 8 8 8 8 8 8 3 4 5 9 9 13 14 15 16 7 6 8 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 231 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8F08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-methyl-4-phenyl-hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-methyl-4-phenylhexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-methyl-4-phenylhexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-methyl-4-phenylhexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-methyl-4-phenyl-hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-methyl-4-phenyl-hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H22O2/c1-4-13(12-9-7-6-8-10-12)11(3)14(5-2)15(16)17/h6-11,13-14H,4-5H2,1-3H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HTCGNVKMRISLRT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)C(C)C(CC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)C(C)C(CC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.161979940 17 3 0 3 0 0 0 0 1 -1