3-oxo-4H-pyran-2,6-dicarboxylic acid

C7H6O6 — CID 67529874

IUPAC3-oxo-4H-pyran-2,6-dicarboxylic acid
SMILESO=C(O)C1=CCC(=O)C(C(=O)O)O1
InChIInChI=1S/C7H6O6/c8-3-1-2-4(6(9)10)13-5(3)7(11)12/h2,5H,1H2,(H,9,10)(H,11,12)
InChIKeyJGPSBRNRZUJKNV-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.60
Rot. Bonds2

About 3-oxo-4H-pyran-2,6-dicarboxylic acid

3-oxo-4H-pyran-2,6-dicarboxylic acid (PubChem CID 67529874) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is 3-oxo-4H-pyran-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3-oxo-4H-pyran-2,6-dicarboxylic acid
PubChem CID67529874
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name3-oxo-4H-pyran-2,6-dicarboxylic acid
SMILESO=C(O)C1=CCC(=O)C(C(=O)O)O1
InChIInChI=1S/C7H6O6/c8-3-1-2-4(6(9)10)13-5(3)7(11)12/h2,5H,1H2,(H,9,10)(H,11,12)
InChIKeyJGPSBRNRZUJKNV-UHFFFAOYSA-N
XLogP-0.60
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-pyran-2,6-dicarboxylic acid?
The IUPAC name of 3-oxo-4H-pyran-2,6-dicarboxylic acid (CID 67529874) is 3-oxo-4H-pyran-2,6-dicarboxylic acid.
What is the SMILES notation for 3-oxo-4H-pyran-2,6-dicarboxylic acid?
The canonical SMILES for 3-oxo-4H-pyran-2,6-dicarboxylic acid is O=C(O)C1=CCC(=O)C(C(=O)O)O1.
What is the InChIKey of 3-oxo-4H-pyran-2,6-dicarboxylic acid?
The InChIKey is JGPSBRNRZUJKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6/c8-3-1-2-4(6(9)10)13-5(3)7(11)12/h2,5H,1H2,(H,9,10)(H,11,12).
What are the key properties of 3-oxo-4H-pyran-2,6-dicarboxylic acid?
3-oxo-4H-pyran-2,6-dicarboxylic acid has a molecular weight of 186.12 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-pyran-2,6-dicarboxylic acid is sourced from PubChem (CID 67529874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).