1-(4-hydroxy-3-methoxyphenyl)decan-3-one

• ChemBase ID: 128823
• Molecular Formular: C17H26O3
• Molecular Mass: 278.38654
• Monoisotopic Mass: 278.18819469
• SMILES: CCCCCCCC(=O)CCc1cc(c(cc1)O)OC
• Canonical SMILES: CCCCCCCC(=O)CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
• InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)decan-3-one
• IUPAC Traditional name: paradol
• Synonyms: [6]-Paradol; Paradol

Database IDs

• CAS Number: 27113-22-0
• PubChem SID: 162223127
• PubChem CID: 94378
• Wikipedia Title: Paradol

CALCULATED PROPERTIES

• Acid pKa: 9.945876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8473153
• LogD (pH = 7.4): 4.846105
• Log P: 4.847331
• Molar Refractivity: 81.5937 cm^3
• Polarizability: 31.937742 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true