methyl 2-(oxan-4-ylidene)acetate

• ChemBase ID: 279121
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C(=C1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)C=C1CCOCC1
• InChI: InChI=1S/C8H12O3/c1-10-8(9)6-7-2-4-11-5-3-7/h6H,2-5H2,1H3
• InChIKey: HSLUJWIFSPCQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(oxan-4-ylidene)acetate
• IUPAC Traditional name: methyl 2-(oxan-4-ylidene)acetate
• Synonyms: methyl 2-(oxan-4-ylidene)acetate

Database IDs

• MDL Number: MFCD20441532
• PubChem SID: 164335031
• PubChem CID: 54595149

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.7196546
• LogD (pH = 7.4): 0.7196546
• Log P: 0.7196546
• Molar Refractivity: 41.5653 cm^3
• Polarizability: 15.97853 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.519

Product Information

• Purity: 95%