[2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate

C131H177F27O39 — CID 159240221

About [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate

[2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate (PubChem CID 159240221) has the molecular formula C131H177F27O39 and a molecular weight of 2888.76 g/mol. Its IUPAC name is [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate.

Molecular Properties

• Compound Name: [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate
• PubChem CID: 159240221
• Molecular Formula: C131H177F27O39
• Molecular Weight: 2888.76 g/mol
• Exact Mass: 2887.14
• IUPAC Name: [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate
• SMILES: CCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)(C)C(C)(O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(C(=O)OCC(C)(O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(OCC(C)(O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc2cc(OCC(C)(O)C(F)(F)F)ccc2c1.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C(C)(O)C(F)(F)F)(C3)C2.CCC(C)C(=O)OCC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)C(=O)OCC(=O)OC1(C)COC(C)(O)C1.CCC(C)C(=O)OCC(=O)OCC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H33F3O5.C20H23F3O4.C19H25F3O5.C17H21F3O5.C16H21F3O4.C13H18F6O5.C13H22O6.C11H14F6O5/c1-6-13(2)16(26)29-21-10-14-7-15(11-21)9-20(8-14,12-21)17(27)30-18(3,4)19(5,28)22(23,24)25;1-5-18(2,3)17(24)27-16-9-7-13-10-15(8-6-14(13)11-16)26-12-19(4,25)20(21,22)23;1-7-16(2,3)15(24)26-13-10-8-12(9-11-13)14(23)27-17(4,5)18(6,25)19(20,21)22;1-5-15(2,3)14(22)25-12-8-6-11(7-9-12)13(21)24-10-16(4,23)17(18,19)20;1-5-14(2,3)13(20)23-12-8-6-11(7-9-12)22-10-15(4,21)16(17,18)19;1-5-7(2)9(21)23-6-8(20)24-10(3,4)11(22,12(14,15)16)13(17,18)19;1-5-9(2)11(15)17-6-10(14)19-12(3)7-13(4,16)18-8-12;1-3-6(2)8(19)21-4-7(18)22-5-9(20,10(12,13)14)11(15,16)17/h13-15,28H,6-12H2,1-5H3;6-11,25H,5,12H2,1-4H3;8-11,25H,7H2,1-6H3;6-9,23H,5,10H2,1-4H3;6-9,21H,5,10H2,1-4H3;7,22H,5-6H2,1-4H3;9,16H,5-8H2,1-4H3;6,20H,3-5H2,1-2H3
• InChIKey: KTZLGHLCPORYCO-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 557.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 47
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2888.76
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate?

The IUPAC name of [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate (CID 159240221) is [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate.

What is the SMILES notation for [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate?

The canonical SMILES for [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate is CCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)(C)C(C)(O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(C(=O)OCC(C)(O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(OCC(C)(O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc2cc(OCC(C)(O)C(F)(F)F)ccc2c1.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C(C)(O)C(F)(F)F)(C3)C2.CCC(C)C(=O)OCC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)C(=O)OCC(=O)OC1(C)COC(C)(O)C1.CCC(C)C(=O)OCC(=O)OCC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate?

The InChIKey is KTZLGHLCPORYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3O5.C20H23F3O4.C19H25F3O5.C17H21F3O5.C16H21F3O4.C13H18F6O5.C13H22O6.C11H14F6O5/c1-6-13(2)16(26)29-21-10-14-7-15(11-21)9-20(8-14,12-21)17(27)30-18(3,4)19(5,28)22(23,24)25;1-5-18(2,3)17(24)27-16-9-7-13-10-15(8-6-14(13)11-16)26-12-19(4,25)20(21,22)23;1-7-16(2,3)15(24)26-13-10-8-12(9-11-13)14(23)27-17(4,5)18(6,25)19(20,21)22;1-5-15(2,3)14(22)25-12-8-6-11(7-9-12)13(21)24-10-16(4,23)17(18,19)20;1-5-14(2,3)13(20)23-12-8-6-11(7-9-12)22-10-15(4,21)16(17,18)19;1-5-7(2)9(21)23-6-8(20)24-10(3,4)11(22,12(14,15)16)13(17,18)19;1-5-9(2)11(15)17-6-10(14)19-12(3)7-13(4,16)18-8-12;1-3-6(2)8(19)21-4-7(18)22-5-9(20,10(12,13)14)11(15,16)17/h13-15,28H,6-12H2,1-5H3;6-11,25H,5,12H2,1-4H3;8-11,25H,7H2,1-6H3;6-9,23H,5,10H2,1-4H3;6-9,21H,5,10H2,1-4H3;7,22H,5-6H2,1-4H3;9,16H,5-8H2,1-4H3;6,20H,3-5H2,1-2H3.

What are the key properties of [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate?

[2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate has a molecular weight of 2888.76 g/mol, XLogP of 26.65, 47 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate is sourced from PubChem (CID 159240221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).