3-methyl-5-(prop-1-en-2-yl)-1-benzofuran-6-ol

• ChemBase ID: 107413
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: CC(=C)c1cc2c(occ2C)cc1O
• Canonical SMILES: CC(=C)c1cc2c(C)coc2cc1O
• InChI: InChI=1S/C12H12O2/c1-7(2)9-4-10-8(3)6-14-12(10)5-11(9)13/h4-6,13H,1H2,2-3H3
• InChIKey: KDLIPWWHUVBHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(prop-1-en-2-yl)-1-benzofuran-6-ol
• IUPAC Traditional name: 3-methyl-5-(prop-1-en-2-yl)-1-benzofuran-6-ol
• Synonyms: 6-HYDROXY-5-ISOPROPENYL-3-METHYLCOUMARONE

Database IDs

• PubChem SID: 162106048
• PubChem CID: 44135847

CALCULATED PROPERTIES

• Acid pKa: 8.406844
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3777878
• LogD (pH = 7.4): 3.3378427
• Log P: 3.378322
• Molar Refractivity: 55.8895 cm^3
• Polarizability: 22.45877 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203608

MP Biomedicals Rare Chemical collection