2-(5-oxofuran-2-ylidene)acetic acid

C6H4O4 — CID 120

IUPAC2-(5-oxofuran-2-ylidene)acetic acid
SMILESO=C(O)C=C1C=CC(=O)O1
InChIInChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)
InChIKeyAYFXPGXAZMFWNH-UHFFFAOYSA-N
MW140.09 g/mol
LogP0.07
Rot. Bonds1

About 2-(5-oxofuran-2-ylidene)acetic acid

2-(5-oxofuran-2-ylidene)acetic acid (PubChem CID 120) has the molecular formula C6H4O4 and a molecular weight of 140.09 g/mol. Its IUPAC name is 2-(5-oxofuran-2-ylidene)acetic acid.

Molecular Properties

Compound Name2-(5-oxofuran-2-ylidene)acetic acid
PubChem CID120
Molecular FormulaC6H4O4
Molecular Weight140.09 g/mol
Exact Mass140.01
IUPAC Name2-(5-oxofuran-2-ylidene)acetic acid
SMILESO=C(O)C=C1C=CC(=O)O1
InChIInChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)
InChIKeyAYFXPGXAZMFWNH-UHFFFAOYSA-N
XLogP0.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.09
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxofuran-2-ylidene)acetic acid?
The IUPAC name of 2-(5-oxofuran-2-ylidene)acetic acid (CID 120) is 2-(5-oxofuran-2-ylidene)acetic acid.
What is the SMILES notation for 2-(5-oxofuran-2-ylidene)acetic acid?
The canonical SMILES for 2-(5-oxofuran-2-ylidene)acetic acid is O=C(O)C=C1C=CC(=O)O1.
What is the InChIKey of 2-(5-oxofuran-2-ylidene)acetic acid?
The InChIKey is AYFXPGXAZMFWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8).
What are the key properties of 2-(5-oxofuran-2-ylidene)acetic acid?
2-(5-oxofuran-2-ylidene)acetic acid has a molecular weight of 140.09 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxofuran-2-ylidene)acetic acid is sourced from PubChem (CID 120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).