3,3-dimethylhexanoic acid

C8H16O2 — CID 11367061

IUPAC3,3-dimethylhexanoic acid
SMILESCCCC(C)(C)CC(=O)O
InChIInChI=1S/C8H16O2/c1-4-5-8(2,3)6-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeyRXGNLXFTAIDOBZ-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.29
Rot. Bonds4

About 3,3-dimethylhexanoic acid

3,3-dimethylhexanoic acid (PubChem CID 11367061) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3,3-dimethylhexanoic acid.

Molecular Properties

Compound Name3,3-dimethylhexanoic acid
PubChem CID11367061
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3,3-dimethylhexanoic acid
SMILESCCCC(C)(C)CC(=O)O
InChIInChI=1S/C8H16O2/c1-4-5-8(2,3)6-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeyRXGNLXFTAIDOBZ-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 3,3-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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhexanoic acid?
The IUPAC name of 3,3-dimethylhexanoic acid (CID 11367061) is 3,3-dimethylhexanoic acid.
What is the SMILES notation for 3,3-dimethylhexanoic acid?
The canonical SMILES for 3,3-dimethylhexanoic acid is CCCC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethylhexanoic acid?
The InChIKey is RXGNLXFTAIDOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-8(2,3)6-7(9)10/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 3,3-dimethylhexanoic acid?
3,3-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 3,3-dimethylhexanoic acid is sourced from PubChem (CID 11367061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).