2,2,4-trimethylhexanoic acid

C9H18O2 — CID 15564208

IUPAC2,2,4-trimethylhexanoic acid
SMILESCCC(C)CC(C)(C)C(=O)O
InChIInChI=1S/C9H18O2/c1-5-7(2)6-9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyFCWBXMTVLZGVEG-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.53
Rot. Bonds4

About 2,2,4-trimethylhexanoic acid

2,2,4-trimethylhexanoic acid (PubChem CID 15564208) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2,2,4-trimethylhexanoic acid.

Molecular Properties

Compound Name2,2,4-trimethylhexanoic acid
PubChem CID15564208
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2,2,4-trimethylhexanoic acid
SMILESCCC(C)CC(C)(C)C(=O)O
InChIInChI=1S/C9H18O2/c1-5-7(2)6-9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyFCWBXMTVLZGVEG-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,4-trimethylhexanamide
CID 173326530
4-amino-2,2-dimethylhexanoic acid
CID 91454797
2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid
CID 114900056
carbonic acid;3-methylpentane
CID 173481374
3-ethyl-3-hydroxy-2,5-dimethylheptanoic acid
CID 62398612
2-ethyl-4-methyl-2-(methylamino)hexanoic acid
CID 43753669
5-hydroxy-2,2,4,6,6-pentamethylheptanoic acid;2-methylpropanoic acid
CID 159615695
2,2,4,4,6-pentamethylnonanoic acid
CID 143847726
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
3-ethyl-4,4,6-trimethyloct-2-ene
CID 123752738
2-ethyl-2-[ethyl(methyl)amino]-4-methylhexanoic acid
CID 114989090
4-(2,2-dimethylbutanoylamino)-2,2-dimethylpentanoic acid
CID 146339486

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylhexanoic acid?
The IUPAC name of 2,2,4-trimethylhexanoic acid (CID 15564208) is 2,2,4-trimethylhexanoic acid.
What is the SMILES notation for 2,2,4-trimethylhexanoic acid?
The canonical SMILES for 2,2,4-trimethylhexanoic acid is CCC(C)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2,4-trimethylhexanoic acid?
The InChIKey is FCWBXMTVLZGVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-7(2)6-9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 2,2,4-trimethylhexanoic acid?
2,2,4-trimethylhexanoic acid has a molecular weight of 158.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylhexanoic acid is sourced from PubChem (CID 15564208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).