1,3-dioxetane

• ChemBase ID: 125127
• Molecular Formular: C2H4O2
• Molecular Mass: 60.05196
• Monoisotopic Mass: 60.02112937
• SMILES: O1COC1
• Canonical SMILES: O1COC1
• InChI: InChI=1S/C2H4O2/c1-3-2-4-1/h1-2H2
• InChIKey: GFAJOMHUNNCCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxetane
• IUPAC Traditional name: 1,3-dioxetane
• Synonyms: 1,3-Dioxacyclobutane; 1,3-Dioxetane

Database IDs

• CAS Number: 287-50-3
• PubChem SID: 162219477
• PubChem CID: 143777
• Chemspider ID: 126850
• Wikipedia Title: 1,3-Dioxetane

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12625086
• LogD (pH = 7.4): 0.12625086
• Log P: 0.12625086
• Molar Refractivity: 11.706 cm^3
• Polarizability: 5.158472 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true