1,3-dioxan-2-one

• ChemBase ID: 130007
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: O=C1OCCCO1
• Canonical SMILES: O=C1OCCCO1
• InChI: InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2
• InChIKey: YFHICDDUDORKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxan-2-one
• IUPAC Traditional name: 1,3-dioxan-2-one
• Synonyms: Trimethylene carbonate

Database IDs

• CAS Number: 2453-03-4
• PubChem SID: 162224293
• PubChem CID: 123834
• Chemspider ID: 110377
• Wikipedia Title: Trimethylene_carbonate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43027428
• LogD (pH = 7.4): 0.43027428
• Log P: 0.43027428
• Molar Refractivity: 21.9328 cm^3
• Polarizability: 8.946674 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true