4-oxopyran-2,6-dicarboxylate

C7H2O6-2 — CID 4678324

IUPAC4-oxopyran-2,6-dicarboxylate
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)/p-2
InChIKeyPBAYDYUZOSNJGU-UHFFFAOYSA-L
MW182.09 g/mol
LogP-2.63
Rot. Bonds2

About 4-oxopyran-2,6-dicarboxylate

4-oxopyran-2,6-dicarboxylate (PubChem CID 4678324) has the molecular formula C7H2O6-2 and a molecular weight of 182.09 g/mol. Its IUPAC name is 4-oxopyran-2,6-dicarboxylate.

Molecular Properties

Compound Name4-oxopyran-2,6-dicarboxylate
PubChem CID4678324
Molecular FormulaC7H2O6-2
Molecular Weight182.09 g/mol
Exact Mass181.99
IUPAC Name4-oxopyran-2,6-dicarboxylate
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)/p-2
InChIKeyPBAYDYUZOSNJGU-UHFFFAOYSA-L
XLogP-2.63
TPSA110.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 5-2.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxopyran-2,6-dicarboxylate?
The IUPAC name of 4-oxopyran-2,6-dicarboxylate (CID 4678324) is 4-oxopyran-2,6-dicarboxylate.
What is the SMILES notation for 4-oxopyran-2,6-dicarboxylate?
The canonical SMILES for 4-oxopyran-2,6-dicarboxylate is O=C([O-])c1cc(=O)cc(C(=O)[O-])o1.
What is the InChIKey of 4-oxopyran-2,6-dicarboxylate?
The InChIKey is PBAYDYUZOSNJGU-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 4-oxopyran-2,6-dicarboxylate?
4-oxopyran-2,6-dicarboxylate has a molecular weight of 182.09 g/mol, XLogP of -2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopyran-2,6-dicarboxylate is sourced from PubChem (CID 4678324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).