2,5-dioxohexanedioic acid

C6H6O6 — CID 19426270

IUPAC2,5-dioxohexanedioic acid
SMILESO=C(O)C(=O)CCC(=O)C(=O)O
InChIInChI=1S/C6H6O6/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyHEPCJCVNHBXRBO-UHFFFAOYSA-N
MW174.11 g/mol
LogP-0.93
Rot. Bonds5

About 2,5-dioxohexanedioic acid

2,5-dioxohexanedioic acid (PubChem CID 19426270) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is 2,5-dioxohexanedioic acid.

Molecular Properties

Compound Name2,5-dioxohexanedioic acid
PubChem CID19426270
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name2,5-dioxohexanedioic acid
SMILESO=C(O)C(=O)CCC(=O)C(=O)O
InChIInChI=1S/C6H6O6/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyHEPCJCVNHBXRBO-UHFFFAOYSA-N
XLogP-0.93
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxohexanedioic acid?
The IUPAC name of 2,5-dioxohexanedioic acid (CID 19426270) is 2,5-dioxohexanedioic acid.
What is the SMILES notation for 2,5-dioxohexanedioic acid?
The canonical SMILES for 2,5-dioxohexanedioic acid is O=C(O)C(=O)CCC(=O)C(=O)O.
What is the InChIKey of 2,5-dioxohexanedioic acid?
The InChIKey is HEPCJCVNHBXRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 2,5-dioxohexanedioic acid?
2,5-dioxohexanedioic acid has a molecular weight of 174.11 g/mol, XLogP of -0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxohexanedioic acid is sourced from PubChem (CID 19426270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).