4-benzyl-4-methyl-5-methylidene-1,3-dioxolan-2-one

• ChemBase ID: 76748
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: O1C(Cc2ccccc2)(C)C(=C)OC1=O
• Canonical SMILES: C=C1OC(=O)OC1(C)Cc1ccccc1
• InChI: InChI=1S/C12H12O3/c1-9-12(2,15-11(13)14-9)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
• InChIKey: HSFHALUNPNBMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-4-methyl-5-methylidene-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-benzyl-4-methyl-5-methylidene-1,3-dioxolan-2-one
• Synonyms: 4-Benzyl-4-methyl-5-methylene-1,3-dioxolan-2-one

Database IDs

• MDL Number: MFCD03990489
• PubChem SID: 162041651
• PubChem CID: 5027409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9439983
• LogD (pH = 7.4): 2.9439983
• Log P: 2.9439983
• Molar Refractivity: 55.5061 cm^3
• Polarizability: 21.863222 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant