2-oxopent-4-enoate

C5H4O3 — CID 135886619

IUPAC2-oxopent-4-enoate
SMILESC=C[CH+]C(=O)C(=O)[O-]
InChIInChI=1S/C5H4O3/c1-2-3-4(6)5(7)8/h2-3H,1H2
InChIKeyFENSZBJNBBUHJX-UHFFFAOYSA-N
MW112.08 g/mol
LogP-1.30
Rot. Bonds3

About 2-oxopent-4-enoate

2-oxopent-4-enoate (PubChem CID 135886619) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 2-oxopent-4-enoate.

Molecular Properties

Compound Name2-oxopent-4-enoate
PubChem CID135886619
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name2-oxopent-4-enoate
SMILESC=C[CH+]C(=O)C(=O)[O-]
InChIInChI=1S/C5H4O3/c1-2-3-4(6)5(7)8/h2-3H,1H2
InChIKeyFENSZBJNBBUHJX-UHFFFAOYSA-N
XLogP-1.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxopent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxopent-4-enoate?
The IUPAC name of 2-oxopent-4-enoate (CID 135886619) is 2-oxopent-4-enoate.
What is the SMILES notation for 2-oxopent-4-enoate?
The canonical SMILES for 2-oxopent-4-enoate is C=C[CH+]C(=O)C(=O)[O-].
What is the InChIKey of 2-oxopent-4-enoate?
The InChIKey is FENSZBJNBBUHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c1-2-3-4(6)5(7)8/h2-3H,1H2.
What are the key properties of 2-oxopent-4-enoate?
2-oxopent-4-enoate has a molecular weight of 112.08 g/mol, XLogP of -1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopent-4-enoate is sourced from PubChem (CID 135886619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).