2-oxopropanal

C3H4O2 — CID 880

IUPAC2-oxopropanal
SMILESCC(=O)C=O
InChIInChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
InChIKeyAIJULSRZWUXGPQ-UHFFFAOYSA-N
MW72.06 g/mol
LogP-0.23
Rot. Bonds1

About 2-oxopropanal

2-oxopropanal (PubChem CID 880) has the molecular formula C3H4O2 and a molecular weight of 72.06 g/mol. Its IUPAC name is 2-oxopropanal.

Molecular Properties

Compound Name2-oxopropanal
PubChem CID880
Molecular FormulaC3H4O2
Molecular Weight72.06 g/mol
Exact Mass72.02
IUPAC Name2-oxopropanal
SMILESCC(=O)C=O
InChIInChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
InChIKeyAIJULSRZWUXGPQ-UHFFFAOYSA-N
XLogP-0.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.06
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropanal?
The IUPAC name of 2-oxopropanal (CID 880) is 2-oxopropanal.
What is the SMILES notation for 2-oxopropanal?
The canonical SMILES for 2-oxopropanal is CC(=O)C=O.
What is the InChIKey of 2-oxopropanal?
The InChIKey is AIJULSRZWUXGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3.
What are the key properties of 2-oxopropanal?
2-oxopropanal has a molecular weight of 72.06 g/mol, XLogP of -0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanal is sourced from PubChem (CID 880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).