2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C26H39F3O2 — CID 59203936

About 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 59203936) has the molecular formula C26H39F3O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 59203936
• Molecular Formula: C26H39F3O2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.29
• IUPAC Name: 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: CC1CCC(C(C)(C)OC(=O)C2(C(F)(F)F)CC3CC2C2C4CC(C(C)C4C)C32)CC1
• InChI: InChI=1S/C26H39F3O2/c1-13-6-8-17(9-7-13)24(4,5)31-23(30)25(26(27,28)29)12-16-10-20(25)22-19-11-18(21(16)22)14(2)15(19)3/h13-22H,6-12H2,1-5H3
• InChIKey: KDURDGVIVAKMAX-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 59203936) is 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1CCC(C(C)(C)OC(=O)C2(C(F)(F)F)CC3CC2C2C4CC(C(C)C4C)C32)CC1.

What is the InChIKey of 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is KDURDGVIVAKMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3O2/c1-13-6-8-17(9-7-13)24(4,5)31-23(30)25(26(27,28)29)12-16-10-20(25)22-19-11-18(21(16)22)14(2)15(19)3/h13-22H,6-12H2,1-5H3.

What are the key properties of 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylcyclohexyl)propan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 59203936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).