3-methoxy-3-methylbutanoic acid

C6H12O3 — CID 22594821

IUPAC3-methoxy-3-methylbutanoic acid
SMILESCOC(C)(C)CC(=O)O
InChIInChI=1S/C6H12O3/c1-6(2,9-3)4-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKeyAGQCQAYKDWYIKI-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.89
Rot. Bonds3

About 3-methoxy-3-methylbutanoic acid

3-methoxy-3-methylbutanoic acid (PubChem CID 22594821) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-methoxy-3-methylbutanoic acid
PubChem CID22594821
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-methoxy-3-methylbutanoic acid
SMILESCOC(C)(C)CC(=O)O
InChIInChI=1S/C6H12O3/c1-6(2,9-3)4-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKeyAGQCQAYKDWYIKI-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methoxy-3-methylbutanoic 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-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-methoxy-3-methylbutanoic acid (CID 22594821) is 3-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-methoxy-3-methylbutanoic acid is COC(C)(C)CC(=O)O.
What is the InChIKey of 3-methoxy-3-methylbutanoic acid?
The InChIKey is AGQCQAYKDWYIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-6(2,9-3)4-5(7)8/h4H2,1-3H3,(H,7,8).
What are the key properties of 3-methoxy-3-methylbutanoic acid?
3-methoxy-3-methylbutanoic acid has a molecular weight of 132.16 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 22594821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).