3-oxobutanoic acid

C4H6O3 — CID 96

IUPAC3-oxobutanoic acid
SMILESCC(=O)CC(=O)O
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-N
MW102.09 g/mol
LogP0.05
Rot. Bonds2

About 3-oxobutanoic acid

3-oxobutanoic acid (PubChem CID 96) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 3-oxobutanoic acid.

Molecular Properties

Compound Name3-oxobutanoic acid
PubChem CID96
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name3-oxobutanoic acid
SMILESCC(=O)CC(=O)O
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-N
XLogP0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

nickel;3-oxobutanoic acid
CID 54611990
ethene;3-oxobutanoic acid
CID 160700842
3-oxobutanoic acid;propane;zirconium
CID 175002834
3-oxobutanoic acid;sulfurous acid
CID 88749298
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
calcium;3-oxobutanoic acid;carbonate
CID 175960465
chloroethane;3-oxobutanoic acid
CID 174461948
ethenol;3-oxobutanoic acid
CID 87303365
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037
bis(butan-2-ol);3-oxobutanoic acid
CID 87251027

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoic acid?
The IUPAC name of 3-oxobutanoic acid (CID 96) is 3-oxobutanoic acid.
What is the SMILES notation for 3-oxobutanoic acid?
The canonical SMILES for 3-oxobutanoic acid is CC(=O)CC(=O)O.
What is the InChIKey of 3-oxobutanoic acid?
The InChIKey is WDJHALXBUFZDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7).
What are the key properties of 3-oxobutanoic acid?
3-oxobutanoic acid has a molecular weight of 102.09 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoic acid is sourced from PubChem (CID 96), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).