[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C109H185F9O23Si3 — CID 158305366

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 158305366) has the molecular formula C109H185F9O23Si3 and a molecular weight of 2118.90 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• PubChem CID: 158305366
• Molecular Formula: C109H185F9O23Si3
• Molecular Weight: 2118.90 g/mol
• Exact Mass: 2117.25
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• SMILES: CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC1CCC([Si](C)(C)C)CC1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC[Si](C(C)C)(C(C)C)C(C)C)C2.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C25H42O6Si.C24H38O6Si.C18H25F9O4.C16H26O3.C14H28O2.C12H26O2Si/c1-10-24(8,9)21(26)30-19-17-11-18-20(19)31-23(28)25(18,12-17)22(27)29-13-32(14(2)3,15(4)5)16(6)7;1-7-23(2,3)20(25)29-18-14-12-17-19(18)30-22(27)24(17,13-14)21(26)28-15-8-10-16(11-9-15)31(4,5)6;1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-7-12(2,3)11(13)14-9-8-10-15(4,5)6/h14-20H,10-13H2,1-9H3;14-19H,7-13H2,1-6H3;9-11,29-30H,5-8H2,1-4H3;11-12,18H,4-10H2,1-3H3;12H,6-11H2,1-5H3;7-10H2,1-6H3
• InChIKey: GNACPYSLKOJHJD-UHFFFAOYSA-N
• XLogP: 25.37
• TPSA: 323.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2118.90
LogP ≤ 5	25.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 158305366) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC1CCC([Si](C)(C)C)CC1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC[Si](C(C)C)(C(C)C)C(C)C)C2.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCCCC(CC)COC(=O)C(C)(C)CC.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The InChIKey is GNACPYSLKOJHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6Si.C24H38O6Si.C18H25F9O4.C16H26O3.C14H28O2.C12H26O2Si/c1-10-24(8,9)21(26)30-19-17-11-18-20(19)31-23(28)25(18,12-17)22(27)29-13-32(14(2)3,15(4)5)16(6)7;1-7-23(2,3)20(25)29-18-14-12-17-19(18)30-22(27)24(17,13-14)21(26)28-15-8-10-16(11-9-15)31(4,5)6;1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-7-12(2,3)11(13)14-9-8-10-15(4,5)6/h14-20H,10-13H2,1-9H3;14-19H,7-13H2,1-6H3;9-11,29-30H,5-8H2,1-4H3;11-12,18H,4-10H2,1-3H3;12H,6-11H2,1-5H3;7-10H2,1-6H3.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 2118.90 g/mol, XLogP of 25.37, 37 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-ethylhexyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-trimethylsilylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;3-trimethylsilylpropyl 2,2-dimethylbutanoate;tri(propan-2-yl)silylmethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 158305366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).