3,4-dioxopentanal

C5H6O3 — CID 45085070

IUPAC3,4-dioxopentanal
SMILESCC(=O)C(=O)CC=O
InChIInChI=1S/C5H6O3/c1-4(7)5(8)2-3-6/h3H,2H2,1H3
InChIKeyQGGCMCHYJIPQCE-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.27
Rot. Bonds3

About 3,4-dioxopentanal

3,4-dioxopentanal (PubChem CID 45085070) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 3,4-dioxopentanal.

Molecular Properties

Compound Name3,4-dioxopentanal
PubChem CID45085070
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name3,4-dioxopentanal
SMILESCC(=O)C(=O)CC=O
InChIInChI=1S/C5H6O3/c1-4(7)5(8)2-3-6/h3H,2H2,1H3
InChIKeyQGGCMCHYJIPQCE-UHFFFAOYSA-N
XLogP-0.27
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 ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dioxopentanal?
The IUPAC name of 3,4-dioxopentanal (CID 45085070) is 3,4-dioxopentanal.
What is the SMILES notation for 3,4-dioxopentanal?
The canonical SMILES for 3,4-dioxopentanal is CC(=O)C(=O)CC=O.
What is the InChIKey of 3,4-dioxopentanal?
The InChIKey is QGGCMCHYJIPQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-4(7)5(8)2-3-6/h3H,2H2,1H3.
What are the key properties of 3,4-dioxopentanal?
3,4-dioxopentanal has a molecular weight of 114.10 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxopentanal is sourced from PubChem (CID 45085070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).