[10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate

C22H30F6O3 — CID 59440559

About [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate

[10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate (PubChem CID 59440559) has the molecular formula C22H30F6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate
• PubChem CID: 59440559
• Molecular Formula: C22H30F6O3
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.21
• IUPAC Name: [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21
• InChI: InChI=1S/C22H30F6O3/c1-4-19(2,3)18(29)31-15-8-11-7-14(15)17-13-6-10(16(11)17)5-12(13)9-20(30,21(23,24)25)22(26,27)28/h10-17,30H,4-9H2,1-3H3
• InChIKey: KIQMVEPBIMUAKP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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 [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate?

The IUPAC name of [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate (CID 59440559) is [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate?

The canonical SMILES for [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21.

What is the InChIKey of [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate?

The InChIKey is KIQMVEPBIMUAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6O3/c1-4-19(2,3)18(29)31-15-8-11-7-14(15)17-13-6-10(16(11)17)5-12(13)9-20(30,21(23,24)25)22(26,27)28/h10-17,30H,4-9H2,1-3H3.

What are the key properties of [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate?

[10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate has a molecular weight of 456.47 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59440559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).