5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one

C6H6O2 — CID 14566517

IUPAC5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC12C=CC(=O)C1O2
InChIInChI=1S/C6H6O2/c1-6-3-2-4(7)5(6)8-6/h2-3,5H,1H3
InChIKeyWRABBHOIGFTUBW-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.28
Rot. Bonds

About 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one

5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one (PubChem CID 14566517) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one.

Molecular Properties

Compound Name5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
PubChem CID14566517
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC12C=CC(=O)C1O2
InChIInChI=1S/C6H6O2/c1-6-3-2-4(7)5(6)8-6/h2-3,5H,1H3
InChIKeyWRABBHOIGFTUBW-UHFFFAOYSA-N
XLogP0.28
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-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 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The IUPAC name of 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one (CID 14566517) is 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one.
What is the SMILES notation for 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The canonical SMILES for 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one is CC12C=CC(=O)C1O2.
What is the InChIKey of 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The InChIKey is WRABBHOIGFTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-6-3-2-4(7)5(6)8-6/h2-3,5H,1H3.
What are the key properties of 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one has a molecular weight of 110.11 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one is sourced from PubChem (CID 14566517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).