1-[2-hydroxy-6-(2-hydroxypropoxy)phenyl]ethan-1-one

• ChemBase ID: 79503
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: O(c1c(c(ccc1)O)C(=O)C)CC(O)C
• Canonical SMILES: CC(COc1cccc(c1C(=O)C)O)O
• InChI: InChI=1S/C11H14O4/c1-7(12)6-15-10-5-3-4-9(14)11(10)8(2)13/h3-5,7,12,14H,6H2,1-2H3
• InChIKey: XUCAYUZOQRDJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-6-(2-hydroxypropoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-6-(2-hydroxypropoxy)phenyl]ethanone
• Synonyms: 1-[2-hydroxy-6-(2-hydroxypropoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00100631
• PubChem SID: 162044266
• PubChem CID: 586161

CALCULATED PROPERTIES

• Acid pKa: 10.205598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4461212
• LogD (pH = 7.4): 1.4454559
• Log P: 1.4461298
• Molar Refractivity: 55.616 cm^3
• Polarizability: 21.51804 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true