2,3,4-trioxopentanal

C5H4O4 — CID 45085283

IUPAC2,3,4-trioxopentanal
SMILESCC(=O)C(=O)C(=O)C=O
InChIInChI=1S/C5H4O4/c1-3(7)5(9)4(8)2-6/h2H,1H3
InChIKeyKDLDWLXQVYMIBX-UHFFFAOYSA-N
MW128.08 g/mol
LogP-1.09
Rot. Bonds3

About 2,3,4-trioxopentanal

2,3,4-trioxopentanal (PubChem CID 45085283) has the molecular formula C5H4O4 and a molecular weight of 128.08 g/mol. Its IUPAC name is 2,3,4-trioxopentanal.

Molecular Properties

Compound Name2,3,4-trioxopentanal
PubChem CID45085283
Molecular FormulaC5H4O4
Molecular Weight128.08 g/mol
Exact Mass128.01
IUPAC Name2,3,4-trioxopentanal
SMILESCC(=O)C(=O)C(=O)C=O
InChIInChI=1S/C5H4O4/c1-3(7)5(9)4(8)2-6/h2H,1H3
InChIKeyKDLDWLXQVYMIBX-UHFFFAOYSA-N
XLogP-1.09
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.08
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,4-trioxopentanal?
The IUPAC name of 2,3,4-trioxopentanal (CID 45085283) is 2,3,4-trioxopentanal.
What is the SMILES notation for 2,3,4-trioxopentanal?
The canonical SMILES for 2,3,4-trioxopentanal is CC(=O)C(=O)C(=O)C=O.
What is the InChIKey of 2,3,4-trioxopentanal?
The InChIKey is KDLDWLXQVYMIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O4/c1-3(7)5(9)4(8)2-6/h2H,1H3.
What are the key properties of 2,3,4-trioxopentanal?
2,3,4-trioxopentanal has a molecular weight of 128.08 g/mol, XLogP of -1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trioxopentanal is sourced from PubChem (CID 45085283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).