70620628 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 12 16 12 37 77 38 78 37 38 8 9 10 12 11 39 40 13 14 41 42 43 15 44 45 18 46 19 47 48 49 50 17 51 52 21 22 53 20 54 20 55 56 57 58 59 60 61 62 25 27 29 26 28 30 37 63 64 38 65 66 31 67 32 68 33 69 34 70 35 71 36 72 35 73 36 74 75 76 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 7 8 9 10 12 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2.486 0.754 9.024 9.024 9.89 9.89 1.62 2.62 1.62 0.62 3.12 1.62 0.754 2.486 4.12 2.486 3.352 0.754 2.486 1.62 3.352 4.2181 8.158 8.158 8.158 8.158 7.292 9.024 9.024 7.292 7.292 9.024 9.024 7.292 8.158 8.158 9.024 9.024 2.5123 3.2026 0.62 0 0.62 3.2277 2.5374 0.217 3.023 4.12 4.74 4.12 2.274 1.8754 3.352 0.217 3.023 1.62 3.972 3.352 2.732 3.9081 4.755 4.5281 7.9459 7.5474 7.9459 7.5474 6.755 9.5609 9.5609 6.755 6.755 9.5609 9.5609 6.755 8.158 8.158 9.5609 9.5609 7.43 7.43 5.12 12.55 3.62 11.05 5.93 5.93 4.93 5.93 6.796 6.93 4.43 4.43 6.796 8.43 8.93 3.43 3.43 2.93 9.93 8.43 2.62 10.05 3.62 11.05 2.12 9.55 2.12 9.55 1.12 8.55 1.12 8.55 0.62 8.05 4.12 11.55 5.3194 5.718 6.55 5.93 5.31 7.4066 7.0081 4.74 4.74 6.176 6.796 7.416 9.0126 8.3223 8.31 3.12 3.12 2.31 9.93 10.55 9.93 7.8931 8.12 8.9669 4.2026 3.5123 11.6326 10.9423 2.43 9.86 2.43 9.86 0.81 8.24 0.81 8.24 0 7.43 5.43 12.86 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 13 14 18 19 23 23 24 24 27 28 29 30 31 32 33 34 10 13 14 18 19 20 20 27 29 28 30 31 32 33 34 35 36 35 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 368 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C38000000000000000000000000000000000000003060C0000000000000015000001A00000800000F00A09802320880000600880220D2080002000020000008880100008808203280151082600024C00108880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isobutyl 2-methyl-2-phenyl-pentanoate;2-phenylacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-2-phenylpentanoic acid 2-methylpropyl ester;2-phenylacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl 2-methyl-2-phenylpentanoate;2-phenylacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl 2-methyl-2-phenylpentanoate;2-phenylacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl 2-methyl-2-phenyl-pentanoate;2-phenylethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-2-phenyl-valeric acid isobutyl ester;2-phenylacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H24O2.2C8H8O2/c1-5-11-16(4,14-9-7-6-8-10-14)15(17)18-12-13(2)3;2*9-8(10)6-7-4-2-1-3-5-7/h6-10,13H,5,11-12H2,1-4H3;2*1-5H,6H2,(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KTTSVUBESFBQOJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.28248899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H40O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C)(C1=CC=CC=C1)C(=O)OCC(C)C.C1=CC=C(C=C1)CC(=O)O.C1=CC=C(C=C1)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C)(C1=CC=CC=C1)C(=O)OCC(C)C.C1=CC=C(C=C1)CC(=O)O.C1=CC=C(C=C1)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.28248899 38 1 0 1 0 0 0 0 3 -1