4-hydroxy-2,2,4-trimethylhexanoic acid

C9H18O3 — CID 114495175

IUPAC4-hydroxy-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(O)CC(C)(C)C(=O)O
InChIInChI=1S/C9H18O3/c1-5-9(4,12)6-8(2,3)7(10)11/h12H,5-6H2,1-4H3,(H,10,11)
InChIKeySMZPTUWCDXCBMD-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.65
Rot. Bonds4

About 4-hydroxy-2,2,4-trimethylhexanoic acid

4-hydroxy-2,2,4-trimethylhexanoic acid (PubChem CID 114495175) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-hydroxy-2,2,4-trimethylhexanoic acid.

Molecular Properties

Compound Name4-hydroxy-2,2,4-trimethylhexanoic acid
PubChem CID114495175
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-hydroxy-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(O)CC(C)(C)C(=O)O
InChIInChI=1S/C9H18O3/c1-5-9(4,12)6-8(2,3)7(10)11/h12H,5-6H2,1-4H3,(H,10,11)
InChIKeySMZPTUWCDXCBMD-UHFFFAOYSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-2,2,4-trimethylhexanoic acid
CID 89085708
2,2-dimethylbutanoic acid;methane
CID 159782886
1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
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
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-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-heptadecamethyltritriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecacarboxylic acid
CID 159235400
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-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
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
4-ethyl-2,2-dimethyl-4-trimethylsilylhexanoic acid
CID 123517420
2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid
CID 131983342

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2,4-trimethylhexanoic acid?
The IUPAC name of 4-hydroxy-2,2,4-trimethylhexanoic acid (CID 114495175) is 4-hydroxy-2,2,4-trimethylhexanoic acid.
What is the SMILES notation for 4-hydroxy-2,2,4-trimethylhexanoic acid?
The canonical SMILES for 4-hydroxy-2,2,4-trimethylhexanoic acid is CCC(C)(O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-hydroxy-2,2,4-trimethylhexanoic acid?
The InChIKey is SMZPTUWCDXCBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-9(4,12)6-8(2,3)7(10)11/h12H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 4-hydroxy-2,2,4-trimethylhexanoic acid?
4-hydroxy-2,2,4-trimethylhexanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2,4-trimethylhexanoic acid is sourced from PubChem (CID 114495175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).