4-methoxy-2-methylbutanoic acid

C6H12O3 — CID 14559137

IUPAC4-methoxy-2-methylbutanoic acid
SMILESCOCCC(C)C(=O)O
InChIInChI=1S/C6H12O3/c1-5(6(7)8)3-4-9-2/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyAJZOYSGAEPJFKH-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.74
Rot. Bonds4

About 4-methoxy-2-methylbutanoic acid

4-methoxy-2-methylbutanoic acid (PubChem CID 14559137) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 4-methoxy-2-methylbutanoic acid.

Molecular Properties

Compound Name4-methoxy-2-methylbutanoic acid
PubChem CID14559137
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name4-methoxy-2-methylbutanoic acid
SMILESCOCCC(C)C(=O)O
InChIInChI=1S/C6H12O3/c1-5(6(7)8)3-4-9-2/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyAJZOYSGAEPJFKH-UHFFFAOYSA-N
XLogP0.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methylbutanoic acid?
The IUPAC name of 4-methoxy-2-methylbutanoic acid (CID 14559137) is 4-methoxy-2-methylbutanoic acid.
What is the SMILES notation for 4-methoxy-2-methylbutanoic acid?
The canonical SMILES for 4-methoxy-2-methylbutanoic acid is COCCC(C)C(=O)O.
What is the InChIKey of 4-methoxy-2-methylbutanoic acid?
The InChIKey is AJZOYSGAEPJFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-5(6(7)8)3-4-9-2/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 4-methoxy-2-methylbutanoic acid?
4-methoxy-2-methylbutanoic acid has a molecular weight of 132.16 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylbutanoic acid is sourced from PubChem (CID 14559137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).