1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C88H148F18O14 — CID 157439769

About 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 157439769) has the molecular formula C88H148F18O14 and a molecular weight of 1772.10 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 157439769
• Molecular Formula: C88H148F18O14
• Molecular Weight: 1772.10 g/mol
• Exact Mass: 1771.06
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• SMILES: CCC(C)(C(=O)OCC(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/2C16H30O2.C14H22.2C9H15F3O2.C8H10F6O2.2C8H13F3O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-3-6(2,8(12,13)14)5(15)16-4-7(9,10)11;2*1-4-7(2,3)6(12)13-5-8(9,10)11/h2*12-13H,7-11H2,1-6H3;7-11H,6H2,1-5H3;2*6H,5H2,1-4H3;3-4H2,1-2H3;2*4-5H2,1-3H3
• InChIKey: BRNJKJYEMSRQNS-UHFFFAOYSA-N
• XLogP: 27.60
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.10
LogP ≤ 5	27.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 157439769) is 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is CCC(C)(C(=O)OCC(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is BRNJKJYEMSRQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H30O2.C14H22.2C9H15F3O2.C8H10F6O2.2C8H13F3O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-3-6(2,8(12,13)14)5(15)16-4-7(9,10)11;2*1-4-7(2,3)6(12)13-5-8(9,10)11/h2*12-13H,7-11H2,1-6H3;7-11H,6H2,1-5H3;2*6H,5H2,1-4H3;3-4H2,1-2H3;2*4-5H2,1-3H3.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 1772.10 g/mol, XLogP of 27.60, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis(2,2,2-trifluoroethyl 2,2-dimethylbutanoate);2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 157439769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).