4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid

C24H39F3O6 — CID 59002503

IUPAC4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCC1
InChIInChI=1S/C24H39F3O6/c1-8-21(6,18(30)32-16(3)24(25,26)27)15-22(7,14-20(4,5)17(28)29)19(31)33-23(9-2)12-10-11-13-23/h16H,8-15H2,1-7H3,(H,28,29)
InChIKeyFCWHTZSIEAFZRX-UHFFFAOYSA-N
MW480.56 g/mol
LogP6.06
Rot. Bonds11

About 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid

4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid (PubChem CID 59002503) has the molecular formula C24H39F3O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid.

Molecular Properties

Compound Name4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid
PubChem CID59002503
Molecular FormulaC24H39F3O6
Molecular Weight480.56 g/mol
Exact Mass480.27
IUPAC Name4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCC1
InChIInChI=1S/C24H39F3O6/c1-8-21(6,18(30)32-16(3)24(25,26)27)15-22(7,14-20(4,5)17(28)29)19(31)33-23(9-2)12-10-11-13-23/h16H,8-15H2,1-7H3,(H,28,29)
InChIKeyFCWHTZSIEAFZRX-UHFFFAOYSA-N
XLogP6.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid?
The IUPAC name of 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid (CID 59002503) is 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid.
What is the SMILES notation for 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid?
The canonical SMILES for 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid is CCC1(OC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCC1.
What is the InChIKey of 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid?
The InChIKey is FCWHTZSIEAFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3O6/c1-8-21(6,18(30)32-16(3)24(25,26)27)15-22(7,14-20(4,5)17(28)29)19(31)33-23(9-2)12-10-11-13-23/h16H,8-15H2,1-7H3,(H,28,29).
What are the key properties of 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid?
4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid has a molecular weight of 480.56 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid is sourced from PubChem (CID 59002503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).