butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate

C97H182F6O12Si3 — CID 158258316

About butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate

butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate (PubChem CID 158258316) has the molecular formula C97H182F6O12Si3 and a molecular weight of 1738.76 g/mol. Its IUPAC name is butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate
• PubChem CID: 158258316
• Molecular Formula: C97H182F6O12Si3
• Molecular Weight: 1738.76 g/mol
• Exact Mass: 1737.28
• IUPAC Name: butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate
• SMILES: CC1C2CC(C[Si](C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)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)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)(C)C(=O)OCC[Si](C)(C)C.CCC(C)c1ccccc1
• InChI: InChI=1S/2C16H30O2.C13H26Si.C12H26O2Si.C11H24O2Si.C10H17F3O2.C10H14.C9H15F3O2/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;1-9-10(2)13-7-11(9)6-12(13)8-14(3,4)5;1-7-12(2,3)11(13)14-9-8-10-15(4,5)6;1-7-11(2,3)10(12)13-8-9-14(4,5)6;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*12-13H,7-11H2,1-6H3;9-13H,6-8H2,1-5H3;7-10H2,1-6H3;7-9H2,1-6H3;6H2,1-5H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3
• InChIKey: GHODFERIPLLEAZ-UHFFFAOYSA-N
• XLogP: 29.82
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.76
LogP ≤ 5	29.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate?

The IUPAC name of butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate (CID 158258316) is butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate.

What is the SMILES notation for butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate?

The canonical SMILES for butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate is CC1C2CC(C[Si](C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)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)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)(C)C(=O)OCC[Si](C)(C)C.CCC(C)c1ccccc1.

What is the InChIKey of butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate?

The InChIKey is GHODFERIPLLEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H30O2.C13H26Si.C12H26O2Si.C11H24O2Si.C10H17F3O2.C10H14.C9H15F3O2/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;1-9-10(2)13-7-11(9)6-12(13)8-14(3,4)5;1-7-12(2,3)11(13)14-9-8-10-15(4,5)6;1-7-11(2,3)10(12)13-8-9-14(4,5)6;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*12-13H,7-11H2,1-6H3;9-13H,6-8H2,1-5H3;7-10H2,1-6H3;7-9H2,1-6H3;6H2,1-5H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3.

What are the key properties of butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate?

butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate has a molecular weight of 1738.76 g/mol, XLogP of 29.82, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158258316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).