2-acetylpropanedial

C5H6O3 — CID 21265496

IUPAC2-acetylpropanedial
SMILESCC(=O)C(C=O)C=O
InChIInChI=1S/C5H6O3/c1-4(8)5(2-6)3-7/h2-3,5H,1H3
InChIKeyOKFAIMCETXZHTR-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.41
Rot. Bonds3

About 2-acetylpropanedial

2-acetylpropanedial (PubChem CID 21265496) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-acetylpropanedial.

Molecular Properties

Compound Name2-acetylpropanedial
PubChem CID21265496
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name2-acetylpropanedial
SMILESCC(=O)C(C=O)C=O
InChIInChI=1S/C5H6O3/c1-4(8)5(2-6)3-7/h2-3,5H,1H3
InChIKeyOKFAIMCETXZHTR-UHFFFAOYSA-N
XLogP-0.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetylpropanedial?
The IUPAC name of 2-acetylpropanedial (CID 21265496) is 2-acetylpropanedial.
What is the SMILES notation for 2-acetylpropanedial?
The canonical SMILES for 2-acetylpropanedial is CC(=O)C(C=O)C=O.
What is the InChIKey of 2-acetylpropanedial?
The InChIKey is OKFAIMCETXZHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-4(8)5(2-6)3-7/h2-3,5H,1H3.
What are the key properties of 2-acetylpropanedial?
2-acetylpropanedial has a molecular weight of 114.10 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylpropanedial is sourced from PubChem (CID 21265496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).