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

• ChemBase ID: 235112
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: c1(c(c2c(o1)ccc(c2)C)CC)C(=O)C
• Canonical SMILES: CCc1c(oc2c1cc(C)cc2)C(=O)C
• InChI: InChI=1S/C13H14O2/c1-4-10-11-7-8(2)5-6-12(11)15-13(10)9(3)14/h5-7H,4H2,1-3H3
• InChIKey: ORRJENNPIMXIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357436
• PubChem SID: 164291022
• PubChem CID: 3867123

CALCULATED PROPERTIES

• Acid pKa: 14.5132475
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0814292
• LogD (pH = 7.4): 3.0814292
• Log P: 3.0814292
• Molar Refractivity: 59.8628 cm^3
• Polarizability: 23.83903 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.668

Product Information

• Purity: 95%