(3E)-3-(furan-2-ylmethylidene)-5-(2-methylpropyl)-2,3-dihydrofuran-2-one

• ChemBase ID: 187596
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C\1(=C\c2occc2)/C(=O)OC(=C1)CC(C)C
• Canonical SMILES: CC(CC1=C/C(=C\c2ccco2)/C(=O)O1)C
• InChI: InChI=1S/C13H14O3/c1-9(2)6-12-8-10(13(14)16-12)7-11-4-3-5-15-11/h3-5,7-9H,6H2,1-2H3/b10-7+
• InChIKey: GQAQMODYIXRCPZ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(furan-2-ylmethylidene)-5-(2-methylpropyl)-2,3-dihydrofuran-2-one
• IUPAC Traditional name: (3E)-3-(furan-2-ylmethylidene)-5-(2-methylpropyl)furan-2-one

Database IDs

• PubChem SID: 164243506
• PubChem CID: 1765192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8360064
• LogD (pH = 7.4): 2.8360064
• Log P: 2.8360064
• Molar Refractivity: 62.4312 cm^3
• Polarizability: 23.395353 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds