2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid

C26H43F3O7 — CID 118602784

About 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid

2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid (PubChem CID 118602784) has the molecular formula C26H43F3O7 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid
• PubChem CID: 118602784
• Molecular Formula: C26H43F3O7
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.30
• IUPAC Name: 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid
• SMILES: CCC(CC(C)(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OC1(CC)CCCC1)C(=O)O
• InChI: InChI=1S/C26H43F3O7/c1-8-18(19(30)31)15-23(6,21(33)36-25(9-2)12-10-11-13-25)16-22(4,5)20(32)35-17(3)14-24(7,34)26(27,28)29/h17-18,34H,8-16H2,1-7H3,(H,30,31)
• InChIKey: RMGGSGBVFQELND-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid?

The IUPAC name of 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid (CID 118602784) is 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid.

What is the SMILES notation for 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid?

The canonical SMILES for 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid is CCC(CC(C)(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OC1(CC)CCCC1)C(=O)O.

What is the InChIKey of 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid?

The InChIKey is RMGGSGBVFQELND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F3O7/c1-8-18(19(30)31)15-23(6,21(33)36-25(9-2)12-10-11-13-25)16-22(4,5)20(32)35-17(3)14-24(7,34)26(27,28)29/h17-18,34H,8-16H2,1-7H3,(H,30,31).

What are the key properties of 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid?

2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid has a molecular weight of 524.62 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid is sourced from PubChem (CID 118602784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).