2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid

C10H17F3O2 — CID 131983342

IUPAC2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-5-9(4,10(11,12)13)6-8(2,3)7(14)15/h5-6H2,1-4H3,(H,14,15)
InChIKeyOCBWWSJXYFOFHE-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.47
Rot. Bonds4

About 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid

2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid (PubChem CID 131983342) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid
PubChem CID131983342
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-5-9(4,10(11,12)13)6-8(2,3)7(14)15/h5-6H2,1-4H3,(H,14,15)
InChIKeyOCBWWSJXYFOFHE-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexanoic acid
CID 90165917
4-hydroxy-2,2,4-trimethylhexanoic acid
CID 114495175
4-amino-2,2,4-trimethylhexanoic acid
CID 89085708
2,2-dimethylbutanoic acid;methane
CID 159782886
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 58114727
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-triacontamethylnonapentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosacarboxylic acid
CID 177116159
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecamethyltritriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecacarboxylic acid
CID 159235400
1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tetratetracontamethylheptaoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontacarboxylic acid
CID 140793312
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
CID 118067410
carbanide;2,2-dimethylbutanoic acid;vanadium
CID 58461761
2-fluoro-2-methylbutanoic acid
CID 11366977

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid (CID 131983342) is 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C(F)(F)F.
What is the InChIKey of 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid?
The InChIKey is OCBWWSJXYFOFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-5-9(4,10(11,12)13)6-8(2,3)7(14)15/h5-6H2,1-4H3,(H,14,15).
What are the key properties of 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid?
2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid has a molecular weight of 226.24 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 131983342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).