2,5-dioxopentanoic acid

C10H12O8 — CID 87139095

IUPAC2,5-dioxopentanoic acid
SMILESO=CCCC(=O)C(=O)O.O=CCCC(=O)C(=O)O
InChIInChI=1S/2C5H6O4/c2*6-3-1-2-4(7)5(8)9/h2*3H,1-2H2,(H,8,9)
InChIKeyCAWBKZJNVGEODK-UHFFFAOYSA-N
MW260.20 g/mol
LogP-0.76
Rot. Bonds8

About 2,5-dioxopentanoic acid

2,5-dioxopentanoic acid (PubChem CID 87139095) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is 2,5-dioxopentanoic acid.

Molecular Properties

Compound Name2,5-dioxopentanoic acid
PubChem CID87139095
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Name2,5-dioxopentanoic acid
SMILESO=CCCC(=O)C(=O)O.O=CCCC(=O)C(=O)O
InChIInChI=1S/2C5H6O4/c2*6-3-1-2-4(7)5(8)9/h2*3H,1-2H2,(H,8,9)
InChIKeyCAWBKZJNVGEODK-UHFFFAOYSA-N
XLogP-0.76
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,5-dioxopentanoic acid?
The IUPAC name of 2,5-dioxopentanoic acid (CID 87139095) is 2,5-dioxopentanoic acid.
What is the SMILES notation for 2,5-dioxopentanoic acid?
The canonical SMILES for 2,5-dioxopentanoic acid is O=CCCC(=O)C(=O)O.O=CCCC(=O)C(=O)O.
What is the InChIKey of 2,5-dioxopentanoic acid?
The InChIKey is CAWBKZJNVGEODK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6O4/c2*6-3-1-2-4(7)5(8)9/h2*3H,1-2H2,(H,8,9).
What are the key properties of 2,5-dioxopentanoic acid?
2,5-dioxopentanoic acid has a molecular weight of 260.20 g/mol, XLogP of -0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxopentanoic acid is sourced from PubChem (CID 87139095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).