1-(5-acetyl-2-ethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 243759
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(c2c(oc1CC)ccc(c2)C(=O)C)C(=O)C
• Canonical SMILES: CCc1oc2c(c1C(=O)C)cc(cc2)C(=O)C
• InChI: InChI=1S/C14H14O3/c1-4-12-14(9(3)16)11-7-10(8(2)15)5-6-13(11)17-12/h5-7H,4H2,1-3H3
• InChIKey: NPJWIUILEOUXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-ethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-2-ethyl-1-benzofuran-3-yl)ethanone
• Synonyms: 1-(5-acetyl-2-ethyl-1-benzofuran-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD22628373
• PubChem SID: 164299669
• PubChem CID: 71757338

CALCULATED PROPERTIES

• Acid pKa: 14.928073
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.969748
• LogD (pH = 7.4): 1.9697479
• Log P: 1.969748
• Molar Refractivity: 65.3784 cm^3
• Polarizability: 25.789522 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%