4-(oxomethylidene)oxolan-2-one

C5H4O3 — CID 57234937

IUPAC4-(oxomethylidene)oxolan-2-one
SMILESO=C=C1COC(=O)C1
InChIInChI=1S/C5H4O3/c6-2-4-1-5(7)8-3-4/h1,3H2
InChIKeySWVSADKSEWHWAZ-UHFFFAOYSA-N
MW112.08 g/mol
LogP-0.31
Rot. Bonds

About 4-(oxomethylidene)oxolan-2-one

4-(oxomethylidene)oxolan-2-one (PubChem CID 57234937) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 4-(oxomethylidene)oxolan-2-one.

Molecular Properties

Compound Name4-(oxomethylidene)oxolan-2-one
PubChem CID57234937
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name4-(oxomethylidene)oxolan-2-one
SMILESO=C=C1COC(=O)C1
InChIInChI=1S/C5H4O3/c6-2-4-1-5(7)8-3-4/h1,3H2
InChIKeySWVSADKSEWHWAZ-UHFFFAOYSA-N
XLogP-0.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(oxomethylidene)oxolan-2-one 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 4-(oxomethylidene)oxolan-2-one?
The IUPAC name of 4-(oxomethylidene)oxolan-2-one (CID 57234937) is 4-(oxomethylidene)oxolan-2-one.
What is the SMILES notation for 4-(oxomethylidene)oxolan-2-one?
The canonical SMILES for 4-(oxomethylidene)oxolan-2-one is O=C=C1COC(=O)C1.
What is the InChIKey of 4-(oxomethylidene)oxolan-2-one?
The InChIKey is SWVSADKSEWHWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c6-2-4-1-5(7)8-3-4/h1,3H2.
What are the key properties of 4-(oxomethylidene)oxolan-2-one?
4-(oxomethylidene)oxolan-2-one has a molecular weight of 112.08 g/mol, XLogP of -0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxomethylidene)oxolan-2-one is sourced from PubChem (CID 57234937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).