2-(oxomethylidene)but-3-enoic acid

C5H4O3 — CID 14024773

IUPAC2-(oxomethylidene)but-3-enoic acid
SMILESC=CC(=C=O)C(=O)O
InChIInChI=1S/C5H4O3/c1-2-4(3-6)5(7)8/h2H,1H2,(H,7,8)
InChIKeyTUJPSRWSOZCXPK-UHFFFAOYSA-N
MW112.08 g/mol
LogP0.01
Rot. Bonds2

About 2-(oxomethylidene)but-3-enoic acid

2-(oxomethylidene)but-3-enoic acid (PubChem CID 14024773) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 2-(oxomethylidene)but-3-enoic acid.

Molecular Properties

Compound Name2-(oxomethylidene)but-3-enoic acid
PubChem CID14024773
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name2-(oxomethylidene)but-3-enoic acid
SMILESC=CC(=C=O)C(=O)O
InChIInChI=1S/C5H4O3/c1-2-4(3-6)5(7)8/h2H,1H2,(H,7,8)
InChIKeyTUJPSRWSOZCXPK-UHFFFAOYSA-N
XLogP0.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)but-3-enoic acid?
The IUPAC name of 2-(oxomethylidene)but-3-enoic acid (CID 14024773) is 2-(oxomethylidene)but-3-enoic acid.
What is the SMILES notation for 2-(oxomethylidene)but-3-enoic acid?
The canonical SMILES for 2-(oxomethylidene)but-3-enoic acid is C=CC(=C=O)C(=O)O.
What is the InChIKey of 2-(oxomethylidene)but-3-enoic acid?
The InChIKey is TUJPSRWSOZCXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c1-2-4(3-6)5(7)8/h2H,1H2,(H,7,8).
What are the key properties of 2-(oxomethylidene)but-3-enoic acid?
2-(oxomethylidene)but-3-enoic acid has a molecular weight of 112.08 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)but-3-enoic acid is sourced from PubChem (CID 14024773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).