2,3-dimethylbutanoic acid

C6H12O2 — CID 26608

IUPAC2,3-dimethylbutanoic acid
SMILESCC(C)C(C)C(=O)O
InChIInChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
InChIKeyXFOASZQZPWEJAA-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.36
Rot. Bonds2

About 2,3-dimethylbutanoic acid

2,3-dimethylbutanoic acid (PubChem CID 26608) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2,3-dimethylbutanoic acid
PubChem CID26608
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2,3-dimethylbutanoic acid
SMILESCC(C)C(C)C(=O)O
InChIInChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
InChIKeyXFOASZQZPWEJAA-UHFFFAOYSA-N
XLogP1.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,3-dimethylbutanoic 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 2,3-dimethylbutanoic acid?
The IUPAC name of 2,3-dimethylbutanoic acid (CID 26608) is 2,3-dimethylbutanoic acid.
What is the SMILES notation for 2,3-dimethylbutanoic acid?
The canonical SMILES for 2,3-dimethylbutanoic acid is CC(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethylbutanoic acid?
The InChIKey is XFOASZQZPWEJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8).
What are the key properties of 2,3-dimethylbutanoic acid?
2,3-dimethylbutanoic acid has a molecular weight of 116.16 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutanoic acid is sourced from PubChem (CID 26608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).