1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C32H45F3O6 — CID 123607857

About 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 123607857) has the molecular formula C32H45F3O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• PubChem CID: 123607857
• Molecular Formula: C32H45F3O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.32
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C18H23F3O6.C14H22/c1-5-16(3,4)13(22)26-11-9-6-10-12(11)27-15(24)17(10,7-9)14(23)25-8(2)18(19,20)21;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h8-12H,5-7H2,1-4H3;7-11H,6H2,1-5H3
• InChIKey: SAKBYGHBNZZUJS-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 123607857) is 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The InChIKey is SAKBYGHBNZZUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O6.C14H22/c1-5-16(3,4)13(22)26-11-9-6-10-12(11)27-15(24)17(10,7-9)14(23)25-8(2)18(19,20)21;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h8-12H,5-7H2,1-4H3;7-11H,6H2,1-5H3.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 123607857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).