2-(oxetan-3-ylidene)acetaldehyde

• ChemBase ID: 799028
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C(=C1COC1)C=O
• Canonical SMILES: O=CC=C1COC1
• InChI: InChI=1S/C5H6O2/c6-2-1-5-3-7-4-5/h1-2H,3-4H2
• InChIKey: YNPWQZQHYRKIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxetan-3-ylidene)acetaldehyde
• IUPAC Traditional name: 2-(oxetan-3-ylidene)acetaldehyde
• Synonyms: 2-(oxetan-3-ylidene)acetaldehyde

Database IDs

• CAS Number: 922500-93-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.39551145
• LogD (pH = 7.4): -0.39551145
• Log P: -0.39551145
• Molar Refractivity: 26.3608 cm^3
• Polarizability: 9.756357 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%