4,4-dimethylhexanoic acid

C8H16O2 — CID 12563914

IUPAC4,4-dimethylhexanoic acid
SMILESCCC(C)(C)CCC(=O)O
InChIInChI=1S/C8H16O2/c1-4-8(2,3)6-5-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeyCDDLKCXJAFKTMW-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.29
Rot. Bonds4

About 4,4-dimethylhexanoic acid

4,4-dimethylhexanoic acid (PubChem CID 12563914) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name4,4-dimethylhexanoic acid
PubChem CID12563914
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name4,4-dimethylhexanoic acid
SMILESCCC(C)(C)CCC(=O)O
InChIInChI=1S/C8H16O2/c1-4-8(2,3)6-5-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeyCDDLKCXJAFKTMW-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4,4-dimethylhexanoic 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

4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
4,4,6,6,8,8-hexamethylnonanoic acid
CID 134471659
6-amino-4,4,6-trimethylheptanoic acid
CID 137482851
4,4,6,6-tetramethyl-8-oxodecanoic acid
CID 89192992
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
4-methyl-4-propylheptanoic acid
CID 155199633
(E)-7,7-dimethylnon-2-en-4-one
CID 126514096
4-methyl-4-phosphorosohexanoic acid
CID 174865443
4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
CID 10109732
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexanoic acid?
The IUPAC name of 4,4-dimethylhexanoic acid (CID 12563914) is 4,4-dimethylhexanoic acid.
What is the SMILES notation for 4,4-dimethylhexanoic acid?
The canonical SMILES for 4,4-dimethylhexanoic acid is CCC(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethylhexanoic acid?
The InChIKey is CDDLKCXJAFKTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-8(2,3)6-5-7(9)10/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 4,4-dimethylhexanoic acid?
4,4-dimethylhexanoic acid has a molecular weight of 144.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexanoic acid is sourced from PubChem (CID 12563914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).