4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid

C25H41F3O7 — CID 58091965

IUPAC4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid
SMILESCCC1(OC(=O)C(CC(C)C(=O)O)CC(C)(CC)C(=O)OC(C)CC(C)(O)C(F)(F)F)CCCC1
InChIInChI=1S/C25H41F3O7/c1-7-22(5,21(32)34-17(4)14-23(6,33)25(26,27)28)15-18(13-16(3)19(29)30)20(31)35-24(8-2)11-9-10-12-24/h16-18,33H,7-15H2,1-6H3,(H,29,30)
InChIKeyGAOURAJYFXLJRN-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.42
Rot. Bonds13

About 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid

4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid (PubChem CID 58091965) has the molecular formula C25H41F3O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid.

Molecular Properties

Compound Name4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid
PubChem CID58091965
Molecular FormulaC25H41F3O7
Molecular Weight510.59 g/mol
Exact Mass510.28
IUPAC Name4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid
SMILESCCC1(OC(=O)C(CC(C)C(=O)O)CC(C)(CC)C(=O)OC(C)CC(C)(O)C(F)(F)F)CCCC1
InChIInChI=1S/C25H41F3O7/c1-7-22(5,21(32)34-17(4)14-23(6,33)25(26,27)28)15-18(13-16(3)19(29)30)20(31)35-24(8-2)11-9-10-12-24/h16-18,33H,7-15H2,1-6H3,(H,29,30)
InChIKeyGAOURAJYFXLJRN-UHFFFAOYSA-N
XLogP5.42
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid?
The IUPAC name of 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid (CID 58091965) is 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid.
What is the SMILES notation for 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid?
The canonical SMILES for 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid is CCC1(OC(=O)C(CC(C)C(=O)O)CC(C)(CC)C(=O)OC(C)CC(C)(O)C(F)(F)F)CCCC1.
What is the InChIKey of 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid?
The InChIKey is GAOURAJYFXLJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3O7/c1-7-22(5,21(32)34-17(4)14-23(6,33)25(26,27)28)15-18(13-16(3)19(29)30)20(31)35-24(8-2)11-9-10-12-24/h16-18,33H,7-15H2,1-6H3,(H,29,30).
What are the key properties of 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid?
4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid is sourced from PubChem (CID 58091965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).