tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate

C25H36F6O3 — CID 58860318

About tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate

tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate (PubChem CID 58860318) has the molecular formula C25H36F6O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate
• PubChem CID: 58860318
• Molecular Formula: C25H36F6O3
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.26
• IUPAC Name: tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate
• SMILES: CC(OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36F6O3/c1-11-12(2)17-9-16(11)19-14-7-15(18(8-14)20(17)19)10-23(24(26,27)28,25(29,30)31)33-13(3)21(32)34-22(4,5)6/h11-20H,7-10H2,1-6H3
• InChIKey: BJAIOCZHUCDRSX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate?

The IUPAC name of tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate (CID 58860318) is tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate.

What is the SMILES notation for tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate?

The canonical SMILES for tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate is CC(OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate?

The InChIKey is BJAIOCZHUCDRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F6O3/c1-11-12(2)17-9-16(11)19-14-7-15(18(8-14)20(17)19)10-23(24(26,27)28,25(29,30)31)33-13(3)21(32)34-22(4,5)6/h11-20H,7-10H2,1-6H3.

What are the key properties of tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate?

tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate has a molecular weight of 498.55 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate is sourced from PubChem (CID 58860318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).