4-[2-(furan-2-yl)ethyl]-4-methyl-5-methylidene-1,3-dioxolan-2-one

• ChemBase ID: 76747
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O1C(=C)C(OC1=O)(CCc1ccco1)C
• Canonical SMILES: O=C1OC(=C)C(O1)(C)CCc1ccco1
• InChI: InChI=1S/C11H12O4/c1-8-11(2,15-10(12)14-8)6-5-9-4-3-7-13-9/h3-4,7H,1,5-6H2,2H3
• InChIKey: ILMWWGHWJGRLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(furan-2-yl)ethyl]-4-methyl-5-methylidene-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-[2-(furan-2-yl)ethyl]-4-methyl-5-methylidene-1,3-dioxolan-2-one
• Synonyms: 4-[2-(Fur-2-yl)ethyl]-4-methyl-5-methylene-1,3-dioxolan-2-one

Database IDs

• MDL Number: MFCD03990488
• PubChem SID: 162041650
• PubChem CID: 3487871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2929063
• LogD (pH = 7.4): 2.2929063
• Log P: 2.2929063
• Molar Refractivity: 52.652 cm^3
• Polarizability: 20.546417 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant