4-oxopyran-2,6-dicarboxylic acid

C7H4O6 — CID 7431

IUPAC4-oxopyran-2,6-dicarboxylic acid
SMILESO=C(O)c1cc(=O)cc(C(=O)O)o1
InChIInChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
InChIKeyPBAYDYUZOSNJGU-UHFFFAOYSA-N
MW184.10 g/mol
LogP0.04
Rot. Bonds2

About 4-oxopyran-2,6-dicarboxylic acid

4-oxopyran-2,6-dicarboxylic acid (PubChem CID 7431) has the molecular formula C7H4O6 and a molecular weight of 184.10 g/mol. Its IUPAC name is 4-oxopyran-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-oxopyran-2,6-dicarboxylic acid
PubChem CID7431
Molecular FormulaC7H4O6
Molecular Weight184.10 g/mol
Exact Mass184.00
IUPAC Name4-oxopyran-2,6-dicarboxylic acid
SMILESO=C(O)c1cc(=O)cc(C(=O)O)o1
InChIInChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
InChIKeyPBAYDYUZOSNJGU-UHFFFAOYSA-N
XLogP0.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.10
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxopyran-2,6-dicarboxylic acid?
The IUPAC name of 4-oxopyran-2,6-dicarboxylic acid (CID 7431) is 4-oxopyran-2,6-dicarboxylic acid.
What is the SMILES notation for 4-oxopyran-2,6-dicarboxylic acid?
The canonical SMILES for 4-oxopyran-2,6-dicarboxylic acid is O=C(O)c1cc(=O)cc(C(=O)O)o1.
What is the InChIKey of 4-oxopyran-2,6-dicarboxylic acid?
The InChIKey is PBAYDYUZOSNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12).
What are the key properties of 4-oxopyran-2,6-dicarboxylic acid?
4-oxopyran-2,6-dicarboxylic acid has a molecular weight of 184.10 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopyran-2,6-dicarboxylic acid is sourced from PubChem (CID 7431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).