70537468 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 10 33 10 4 7 8 10 5 17 18 6 9 19 11 20 21 22 23 24 25 26 27 28 29 30 12 13 14 31 15 32 16 34 16 35 36 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 2 1 1 1 2 1 2 1 1 1 1 5 4 6 9 19 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 5.4641 6.3301 4.5981 3.732 3.732 2.866 4.0981 5.0981 4.5981 5.4641 2.866 3.732 2 3.732 2 2.866 3.52 3.1215 3.732 2.654 2.2554 4.635 3.7881 3.5611 4.5611 5.4081 5.635 4.2881 5.135 4.9081 4.269 1.4631 6.001 4.269 1.4631 2.866 3.095 1.595 1.595 1.095 0.095 -0.405 2.461 0.729 -0.405 2.095 -1.405 -1.905 -1.905 -2.905 -2.905 -3.405 1.6776 0.9873 -0.525 0.1776 -0.5127 2.771 2.998 2.151 0.419 0.192 1.039 -0.9419 -0.715 0.1319 -1.595 -1.595 3.405 -3.215 -3.215 -4.025 3 8 8 8 8 8 8 5 11 11 12 13 14 15 9 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 227 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000F00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,4-trimethyl-5-phenyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,4-trimethyl-5-phenylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,4-trimethyl-5-phenylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,4-trimethyl-5-phenylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,4-trimethyl-5-phenyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,4-trimethyl-5-phenyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H20O2/c1-11(10-14(2,3)13(15)16)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FYESHJAEZPGHPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.146329876 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H20O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=CC=C1)CC(C)(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=CC=C1)CC(C)(C)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 2021.05.07 220.146329876 16 1 0 1 0 0 0 0 1 -1