70559910 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 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 10 35 10 4 5 6 17 7 8 10 9 18 19 11 12 20 21 22 23 24 25 13 26 27 14 28 15 29 30 31 32 16 33 16 34 36 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 4 5 6 17 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 6.3301 7.1962 4.5981 5.4641 3.732 4.5981 4.9641 5.9641 2.866 6.3301 5.4641 3.732 2 5.4641 3.732 4.5981 4.5981 4.1306 3.3335 5.501 4.6541 4.4272 5.4272 6.2741 6.501 2.4675 3.2646 6.001 3.1951 2.31 1.4631 1.69 6.001 3.1951 6.8671 4.5981 2.345 0.845 0.345 0.845 0.845 -0.655 1.711 -0.021 0.345 1.345 -1.155 -1.155 0.845 -2.155 -2.155 -2.655 0.965 1.32 1.32 2.021 2.248 1.401 -0.331 -0.558 0.289 -0.1299 -0.1299 -0.845 -0.845 1.3819 1.155 0.3081 -2.465 -2.465 2.655 -3.275 3 8 8 8 8 8 8 3 6 6 11 12 14 15 5 11 12 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000F00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-3-phenyl-hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-3-phenylhexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-3-phenylhexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-3-phenylhexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-3-phenyl-hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-3-phenyl-hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H20O2/c1-4-8-12(14(2,3)13(15)16)11-9-6-5-7-10-11/h5-7,9-10,12H,4,8H2,1-3H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRRBJVRSDWUOGZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 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 CCCC(C1=CC=CC=C1)C(C)(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CC=C1)C(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