1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate

C28H47F3O5 — CID 58472064

About 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 58472064) has the molecular formula C28H47F3O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate
• PubChem CID: 58472064
• Molecular Formula: C28H47F3O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.34
• IUPAC Name: 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate
• SMILES: CCC1(OC(=O)C(C)(CC)CC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C2CCCCC2)CCCC1
• InChI: InChI=1S/C28H47F3O5/c1-7-25(5,23(33)36-27(8-2)16-12-13-17-27)19-24(3,4)22(32)35-21(20-14-10-9-11-15-20)18-26(6,34)28(29,30)31/h20-21,34H,7-19H2,1-6H3
• InChIKey: COWNORIECZBLSK-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate?

The IUPAC name of 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 58472064) is 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate.

What is the SMILES notation for 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate?

The canonical SMILES for 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC1(OC(=O)C(C)(CC)CC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C2CCCCC2)CCCC1.

What is the InChIKey of 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate?

The InChIKey is COWNORIECZBLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47F3O5/c1-7-25(5,23(33)36-27(8-2)16-12-13-17-27)19-24(3,4)22(32)35-21(20-14-10-9-11-15-20)18-26(6,34)28(29,30)31/h20-21,34H,7-19H2,1-6H3.

What are the key properties of 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate?

1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 520.67 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 58472064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).