1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one

• ChemBase ID: 79555
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(c1c(ccc(c1O)CCC)O)C
• Canonical SMILES: CCCc1ccc(c(c1O)C(=O)C)O
• InChI: InChI=1S/C11H14O3/c1-3-4-8-5-6-9(13)10(7(2)12)11(8)14/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: NMAPMZGVYBPUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dihydroxy-3-propylphenyl)ethanone
• Synonyms: 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00100480
• PubChem SID: 162044318
• PubChem CID: 643398

CALCULATED PROPERTIES

• Acid pKa: 10.283535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6263144
• LogD (pH = 7.4): 3.625758
• Log P: 3.6263213
• Molar Refractivity: 54.6658 cm^3
• Polarizability: 20.72629 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true