5-oxo-2H-pyran-3-carboxylic acid

C6H6O4 — CID 141225262

IUPAC5-oxo-2H-pyran-3-carboxylic acid
SMILESO=C1C=C(C(=O)O)COC1
InChIInChI=1S/C6H6O4/c7-5-1-4(6(8)9)2-10-3-5/h1H,2-3H2,(H,8,9)
InChIKeyBDQLKDYWSCJTEI-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.40
Rot. Bonds1

About 5-oxo-2H-pyran-3-carboxylic acid

5-oxo-2H-pyran-3-carboxylic acid (PubChem CID 141225262) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 5-oxo-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-2H-pyran-3-carboxylic acid
PubChem CID141225262
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name5-oxo-2H-pyran-3-carboxylic acid
SMILESO=C1C=C(C(=O)O)COC1
InChIInChI=1S/C6H6O4/c7-5-1-4(6(8)9)2-10-3-5/h1H,2-3H2,(H,8,9)
InChIKeyBDQLKDYWSCJTEI-UHFFFAOYSA-N
XLogP-0.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2H-pyran-3-carboxylic acid?
The IUPAC name of 5-oxo-2H-pyran-3-carboxylic acid (CID 141225262) is 5-oxo-2H-pyran-3-carboxylic acid.
What is the SMILES notation for 5-oxo-2H-pyran-3-carboxylic acid?
The canonical SMILES for 5-oxo-2H-pyran-3-carboxylic acid is O=C1C=C(C(=O)O)COC1.
What is the InChIKey of 5-oxo-2H-pyran-3-carboxylic acid?
The InChIKey is BDQLKDYWSCJTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-5-1-4(6(8)9)2-10-3-5/h1H,2-3H2,(H,8,9).
What are the key properties of 5-oxo-2H-pyran-3-carboxylic acid?
5-oxo-2H-pyran-3-carboxylic acid has a molecular weight of 142.11 g/mol, XLogP of -0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 141225262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).