3-methyl-4-oxobutanoic acid

C5H8O3 — CID 19884862

IUPAC3-methyl-4-oxobutanoic acid
SMILESCC(C=O)CC(=O)O
InChIInChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h3-4H,2H2,1H3,(H,7,8)
InChIKeyNJUSKFMQOHRMIP-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.30
Rot. Bonds3

About 3-methyl-4-oxobutanoic acid

3-methyl-4-oxobutanoic acid (PubChem CID 19884862) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxobutanoic acid
PubChem CID19884862
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name3-methyl-4-oxobutanoic acid
SMILESCC(C=O)CC(=O)O
InChIInChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h3-4H,2H2,1H3,(H,7,8)
InChIKeyNJUSKFMQOHRMIP-UHFFFAOYSA-N
XLogP0.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-oxobutanoic acid (CID 19884862) is 3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-oxobutanoic acid is CC(C=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-oxobutanoic acid?
The InChIKey is NJUSKFMQOHRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h3-4H,2H2,1H3,(H,7,8).
What are the key properties of 3-methyl-4-oxobutanoic acid?
3-methyl-4-oxobutanoic acid has a molecular weight of 116.12 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 19884862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).