2-oxo-2-(2H-pyran-3-yl)acetic acid

C7H6O4 — CID 69128844

IUPAC2-oxo-2-(2H-pyran-3-yl)acetic acid
SMILESO=C(O)C(=O)C1=CC=COC1
InChIInChI=1S/C7H6O4/c8-6(7(9)10)5-2-1-3-11-4-5/h1-3H,4H2,(H,9,10)
InChIKeyTXRVDBDNGUHYEH-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.11
Rot. Bonds2

About 2-oxo-2-(2H-pyran-3-yl)acetic acid

2-oxo-2-(2H-pyran-3-yl)acetic acid (PubChem CID 69128844) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 2-oxo-2-(2H-pyran-3-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(2H-pyran-3-yl)acetic acid
PubChem CID69128844
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name2-oxo-2-(2H-pyran-3-yl)acetic acid
SMILESO=C(O)C(=O)C1=CC=COC1
InChIInChI=1S/C7H6O4/c8-6(7(9)10)5-2-1-3-11-4-5/h1-3H,4H2,(H,9,10)
InChIKeyTXRVDBDNGUHYEH-UHFFFAOYSA-N
XLogP0.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2H-pyran-2,3-dicarboxylic acid
CID 18377214
2-(2-Oxopyran-3-yl)acetic acid
CID 19806839
4-Hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one
CID 54709948
4-Hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one
CID 54709950
3-(2-Ethoxyacetyl)-4-hydroxy-6-methylpyran-2-one
CID 153315842
3-(2-Hydroxyethyl)pyran-2-one
CID 160457467
Methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
CID 15102798

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2H-pyran-3-yl)acetic acid?
The IUPAC name of 2-oxo-2-(2H-pyran-3-yl)acetic acid (CID 69128844) is 2-oxo-2-(2H-pyran-3-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(2H-pyran-3-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(2H-pyran-3-yl)acetic acid is O=C(O)C(=O)C1=CC=COC1.
What is the InChIKey of 2-oxo-2-(2H-pyran-3-yl)acetic acid?
The InChIKey is TXRVDBDNGUHYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-6(7(9)10)5-2-1-3-11-4-5/h1-3H,4H2,(H,9,10).
What are the key properties of 2-oxo-2-(2H-pyran-3-yl)acetic acid?
2-oxo-2-(2H-pyran-3-yl)acetic acid has a molecular weight of 154.12 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2H-pyran-3-yl)acetic acid is sourced from PubChem (CID 69128844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).