3-oxobutanal

C4H6O2 — CID 4686860

IUPAC3-oxobutanal
SMILESCC(=O)CC=O
InChIInChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3
InChIKeyPKQIDSVLSKFZQC-UHFFFAOYSA-N
MW86.09 g/mol
LogP0.16
Rot. Bonds2

About 3-oxobutanal

3-oxobutanal (PubChem CID 4686860) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is 3-oxobutanal.

Molecular Properties

Compound Name3-oxobutanal
PubChem CID4686860
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Name3-oxobutanal
SMILESCC(=O)CC=O
InChIInChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3
InChIKeyPKQIDSVLSKFZQC-UHFFFAOYSA-N
XLogP0.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-oxobutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methylglyoxal
CID 880
Ethylglyoxal
CID 145744
Pentanal, 3-oxo-
CID 12179
4-Fluoro-3-oxobutanal
CID 59148751
Acetylformaldehyde-13C3
CID 71309869
Sodium 1-formyl-2-oxopropan-1-ide
CID 23673629
Butanal, 2-methyl-3-oxo-
CID 11051586
Propionaldehyde acetone
CID 18172776
4-Butadional
CID 19784777
Butyraldehyde acetone
CID 20164499
Methyl ethyl ketone acetaldehyde
CID 20544787
2,4-Dioxopentanal
CID 20652894

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanal?
The IUPAC name of 3-oxobutanal (CID 4686860) is 3-oxobutanal.
What is the SMILES notation for 3-oxobutanal?
The canonical SMILES for 3-oxobutanal is CC(=O)CC=O.
What is the InChIKey of 3-oxobutanal?
The InChIKey is PKQIDSVLSKFZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3.
What are the key properties of 3-oxobutanal?
3-oxobutanal has a molecular weight of 86.09 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanal is sourced from PubChem (CID 4686860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).