4-(3-ethyl-5-methyl-1-benzofuran-2-yl)butan-2-one

• ChemBase ID: 184179
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: c1(c(c2c(o1)ccc(c2)C)CC)CCC(=O)C
• Canonical SMILES: CCc1c(CCC(=O)C)oc2c1cc(C)cc2
• InChI: InChI=1S/C15H18O2/c1-4-12-13-9-10(2)5-7-15(13)17-14(12)8-6-11(3)16/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: BSTOBQKSHRRYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethyl-5-methyl-1-benzofuran-2-yl)butan-2-one
• IUPAC Traditional name: 4-(3-ethyl-5-methyl-1-benzofuran-2-yl)butan-2-one

Database IDs

• PubChem SID: 164240089
• PubChem CID: 928598

CALCULATED PROPERTIES

• Acid pKa: 19.080015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7798169
• LogD (pH = 7.4): 3.7798169
• Log P: 3.7798169
• Molar Refractivity: 69.0737 cm^3
• Polarizability: 27.539873 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds