2,5-dioxohex-3-ynedioic acid

C6H2O6 — CID 87430904

IUPAC2,5-dioxohex-3-ynedioic acid
SMILESO=C(O)C(=O)C#CC(=O)C(=O)O
InChIInChI=1S/C6H2O6/c7-3(5(9)10)1-2-4(8)6(11)12/h(H,9,10)(H,11,12)
InChIKeyWFDWCMUWUMXPAR-UHFFFAOYSA-N
MW170.08 g/mol
LogP-1.70
Rot. Bonds2

About 2,5-dioxohex-3-ynedioic acid

2,5-dioxohex-3-ynedioic acid (PubChem CID 87430904) has the molecular formula C6H2O6 and a molecular weight of 170.08 g/mol. Its IUPAC name is 2,5-dioxohex-3-ynedioic acid.

Molecular Properties

Compound Name2,5-dioxohex-3-ynedioic acid
PubChem CID87430904
Molecular FormulaC6H2O6
Molecular Weight170.08 g/mol
Exact Mass169.99
IUPAC Name2,5-dioxohex-3-ynedioic acid
SMILESO=C(O)C(=O)C#CC(=O)C(=O)O
InChIInChI=1S/C6H2O6/c7-3(5(9)10)1-2-4(8)6(11)12/h(H,9,10)(H,11,12)
InChIKeyWFDWCMUWUMXPAR-UHFFFAOYSA-N
XLogP-1.70
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.08
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxohex-3-ynedioic acid?
The IUPAC name of 2,5-dioxohex-3-ynedioic acid (CID 87430904) is 2,5-dioxohex-3-ynedioic acid.
What is the SMILES notation for 2,5-dioxohex-3-ynedioic acid?
The canonical SMILES for 2,5-dioxohex-3-ynedioic acid is O=C(O)C(=O)C#CC(=O)C(=O)O.
What is the InChIKey of 2,5-dioxohex-3-ynedioic acid?
The InChIKey is WFDWCMUWUMXPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2O6/c7-3(5(9)10)1-2-4(8)6(11)12/h(H,9,10)(H,11,12).
What are the key properties of 2,5-dioxohex-3-ynedioic acid?
2,5-dioxohex-3-ynedioic acid has a molecular weight of 170.08 g/mol, XLogP of -1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxohex-3-ynedioic acid is sourced from PubChem (CID 87430904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).