3-methyl-1-(5-methylfuran-3-yl)but-2-en-1-one

• ChemBase ID: 306384
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1c(occ1C(=O)C=C(C)C)C
• Canonical SMILES: CC(=CC(=O)c1coc(c1)C)C
• InChI: InChI=1S/C10H12O2/c1-7(2)4-10(11)9-5-8(3)12-6-9/h4-6H,1-3H3
• InChIKey: WHHCRTQLINGYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(5-methylfuran-3-yl)but-2-en-1-one
• IUPAC Traditional name: 3-methyl-1-(5-methylfuran-3-yl)but-2-en-1-one
• Synonyms: Rabdoketone B

Database IDs

• CAS Number: 174819-51-3

CALCULATED PROPERTIES

• Acid pKa: 16.915432
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2569895
• LogD (pH = 7.4): 2.2569895
• Log P: 2.2569895
• Molar Refractivity: 48.7271 cm^3
• Polarizability: 17.977962 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil