(5E)-5-(furan-2-ylmethylidene)-2,2-dimethyloxan-4-one

• ChemBase ID: 200504
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C\1(=C\c2occc2)/C(=O)CC(OC1)(C)C
• Canonical SMILES: O=C1CC(C)(C)OC/C/1=C\c1ccco1
• InChI: InChI=1S/C12H14O3/c1-12(2)7-11(13)9(8-15-12)6-10-4-3-5-14-10/h3-6H,7-8H2,1-2H3/b9-6+
• InChIKey: KWAKYMRJOMVREK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-(furan-2-ylmethylidene)-2,2-dimethyloxan-4-one
• IUPAC Traditional name: (5E)-5-(furan-2-ylmethylidene)-2,2-dimethyloxan-4-one

Database IDs

• PubChem SID: 164256414
• PubChem CID: 1724384

CALCULATED PROPERTIES

• Acid pKa: 18.966011
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9193577
• LogD (pH = 7.4): 1.9193577
• Log P: 1.9193577
• Molar Refractivity: 57.0822 cm^3
• Polarizability: 21.801567 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds