1-[2,6-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one

• ChemBase ID: 79522
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O=C(c1c(ccc(c1O)CC=C)O)C
• Canonical SMILES: C=CCc1ccc(c(c1O)C(=O)C)O
• InChI: InChI=1S/C11H12O3/c1-3-4-8-5-6-9(13)10(7(2)12)11(8)14/h3,5-6,13-14H,1,4H2,2H3
• InChIKey: PIOYFFOOWPCGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,6-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethanone
• Synonyms: 1-(3-allyl-2,6-dihydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00100566
• PubChem SID: 162044285
• PubChem CID: 643401

CALCULATED PROPERTIES

• Acid pKa: 9.86452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3223147
• LogD (pH = 7.4): 3.3208568
• Log P: 3.3223333
• Molar Refractivity: 54.7099 cm^3
• Polarizability: 20.555904 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true