4-methyl-5-methylidene-4-(2-phenylethyl)-1,3-dioxolan-2-one

• ChemBase ID: 76746
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: O1C(=C)C(OC1=O)(CCc1ccccc1)C
• Canonical SMILES: O=C1OC(=C)C(O1)(C)CCc1ccccc1
• InChI: InChI=1S/C13H14O3/c1-10-13(2,16-12(14)15-10)9-8-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
• InChIKey: ZMZKNLCDEJNCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-methylidene-4-(2-phenylethyl)-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-methyl-5-methylidene-4-(2-phenylethyl)-1,3-dioxolan-2-one
• Synonyms: 4-Methyl-5-methylene-4-(2-phenylethyl)-1,3-dioxolan-2-one

Database IDs

• MDL Number: MFCD03856018
• PubChem SID: 162041649
• PubChem CID: 4395374

CALCULATED PROPERTIES

• Molar Refractivity: 60.1071 cm^3
• Polarizability: 23.628365 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.388567
• LogD (pH = 7.4): 3.388567
• Log P: 3.388567

PROPERTIES

Safety Information

• Storage Warning: Irritant