2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid

C13H21F3O4 — CID 59002499

IUPAC2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-6-12(5,7-11(3,4)9(17)18)10(19)20-8(2)13(14,15)16/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyVFRXCOMWHZWPPI-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.40
Rot. Bonds6

About 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid

2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid (PubChem CID 59002499) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid
PubChem CID59002499
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-6-12(5,7-11(3,4)9(17)18)10(19)20-8(2)13(14,15)16/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyVFRXCOMWHZWPPI-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 3-(3,3,3-trifluoropropyl)pentanedioate
CID 18618096
1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 23593426
1-O-ethyl 5-O-(4,4,4-trifluorobutyl) 2-ethyl-4-methylpentanedioate
CID 57558503
1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 57684169
5-O-(1-ethylcyclopentyl) 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4-dimethylpentanedioate
CID 57684173
2-Ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
CID 58030966
1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58151127
Bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58383942
1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58403302
1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58472060
4-(2,2-Difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid
CID 58472063
1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58747478

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid (CID 59002499) is 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid?
The InChIKey is VFRXCOMWHZWPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-6-12(5,7-11(3,4)9(17)18)10(19)20-8(2)13(14,15)16/h8H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid?
2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid has a molecular weight of 298.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid is sourced from PubChem (CID 59002499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).