1-(2,4-dihydroxy-3-propylphenyl)propan-1-one

• ChemBase ID: 81845
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: O=C(c1c(c(c(cc1)O)CCC)O)CC
• Canonical SMILES: CCCc1c(O)ccc(c1O)C(=O)CC
• InChI: InChI=1S/C12H16O3/c1-3-5-8-11(14)7-6-9(12(8)15)10(13)4-2/h6-7,14-15H,3-5H2,1-2H3
• InChIKey: IRVNBDDMJSVRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-3-propylphenyl)propan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-3-propylphenyl)propan-1-one
• Synonyms: 1-(2,4-Dihydroxy-3-propylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00208279
• PubChem SID: 162068964
• PubChem CID: 2777834

CALCULATED PROPERTIES

• Acid pKa: 8.244558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.676081
• LogD (pH = 7.4): 3.61919
• Log P: 3.6768572
• Molar Refractivity: 59.2927 cm^3
• Polarizability: 22.56355 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant