4-oxopyran-2,6-dicarboxylic acid;hydrate

C7H6O7 — CID 51346158

IUPAC4-oxopyran-2,6-dicarboxylic acid;hydrate
SMILESO.O=C(O)c1cc(=O)cc(C(=O)O)o1
InChIInChI=1S/C7H4O6.H2O/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;/h1-2H,(H,9,10)(H,11,12);1H2
InChIKeyKJZJAKSEIQOKAK-UHFFFAOYSA-N
MW202.12 g/mol
LogP-0.79
Rot. Bonds2

About 4-oxopyran-2,6-dicarboxylic acid;hydrate

4-oxopyran-2,6-dicarboxylic acid;hydrate (PubChem CID 51346158) has the molecular formula C7H6O7 and a molecular weight of 202.12 g/mol. Its IUPAC name is 4-oxopyran-2,6-dicarboxylic acid;hydrate.

Molecular Properties

Compound Name4-oxopyran-2,6-dicarboxylic acid;hydrate
PubChem CID51346158
Molecular FormulaC7H6O7
Molecular Weight202.12 g/mol
Exact Mass202.01
IUPAC Name4-oxopyran-2,6-dicarboxylic acid;hydrate
SMILESO.O=C(O)c1cc(=O)cc(C(=O)O)o1
InChIInChI=1S/C7H4O6.H2O/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;/h1-2H,(H,9,10)(H,11,12);1H2
InChIKeyKJZJAKSEIQOKAK-UHFFFAOYSA-N
XLogP-0.79
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-oxopyran-2,6-dicarboxylic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxopyran-2,6-dicarboxylic acid;hydrate?
The IUPAC name of 4-oxopyran-2,6-dicarboxylic acid;hydrate (CID 51346158) is 4-oxopyran-2,6-dicarboxylic acid;hydrate.
What is the SMILES notation for 4-oxopyran-2,6-dicarboxylic acid;hydrate?
The canonical SMILES for 4-oxopyran-2,6-dicarboxylic acid;hydrate is O.O=C(O)c1cc(=O)cc(C(=O)O)o1.
What is the InChIKey of 4-oxopyran-2,6-dicarboxylic acid;hydrate?
The InChIKey is KJZJAKSEIQOKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O6.H2O/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;/h1-2H,(H,9,10)(H,11,12);1H2.
What are the key properties of 4-oxopyran-2,6-dicarboxylic acid;hydrate?
4-oxopyran-2,6-dicarboxylic acid;hydrate has a molecular weight of 202.12 g/mol, XLogP of -0.79, 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;hydrate is sourced from PubChem (CID 51346158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).