1-(5-acetyl-2,4-dihydroxy-3-propylphenyl)ethan-1-one

• ChemBase ID: 79532
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: O=C(c1c(c(c(c(c1)C(=O)C)O)CCC)O)C
• Canonical SMILES: CCCc1c(O)c(cc(c1O)C(=O)C)C(=O)C
• InChI: InChI=1S/C13H16O4/c1-4-5-9-12(16)10(7(2)14)6-11(8(3)15)13(9)17/h6,16-17H,4-5H2,1-3H3
• InChIKey: CDZGGLGTYSVPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2,4-dihydroxy-3-propylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-2,4-dihydroxy-3-propylphenyl)ethanone
• Synonyms: 1-(5-acetyl-2,4-dihydroxy-3-propylphenyl)ethan-1-one

Database IDs

• CAS Number: 58805-52-0
• MDL Number: MFCD00100639
• PubChem SID: 162044295
• PubChem CID: 2775184

CALCULATED PROPERTIES

• Acid pKa: 8.580202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.183611
• LogD (pH = 7.4): 3.1563003
• Log P: 3.183969
• Molar Refractivity: 65.0686 cm^3
• Polarizability: 24.4789 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true