2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid

C7H6O5 — CID 91082632

IUPAC2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid
SMILESO=C1C=C(C(=O)C(=O)O)CCO1
InChIInChI=1S/C7H6O5/c8-5-3-4(1-2-12-5)6(9)7(10)11/h3H,1-2H2,(H,10,11)
InChIKeyYSWGBEQEQVEWRZ-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.49
Rot. Bonds2

About 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid

2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid (PubChem CID 91082632) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid
PubChem CID91082632
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid
SMILESO=C1C=C(C(=O)C(=O)O)CCO1
InChIInChI=1S/C7H6O5/c8-5-3-4(1-2-12-5)6(9)7(10)11/h3H,1-2H2,(H,10,11)
InChIKeyYSWGBEQEQVEWRZ-UHFFFAOYSA-N
XLogP-0.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid?
The IUPAC name of 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid (CID 91082632) is 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid is O=C1C=C(C(=O)C(=O)O)CCO1.
What is the InChIKey of 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid?
The InChIKey is YSWGBEQEQVEWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-5-3-4(1-2-12-5)6(9)7(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid?
2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid has a molecular weight of 170.12 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid is sourced from PubChem (CID 91082632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).