5-(3-ethoxyphenyl)cyclohexane-1,3-dione

• ChemBase ID: 35353
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1(c2cc(OCC)ccc2)CC(=O)CC(=O)C1
• Canonical SMILES: CCOc1cccc(c1)C1CC(=O)CC(=O)C1
• InChI: InChI=1S/C14H16O3/c1-2-17-14-5-3-4-10(8-14)11-6-12(15)9-13(16)7-11/h3-5,8,11H,2,6-7,9H2,1H3
• InChIKey: BOLYJWFYPQDADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-ethoxyphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(3-ethoxyphenyl)cyclohexane-1,3-dione
• Synonyms: 5-(3-Ethoxyphenyl)cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD08133413
• PubChem SID: 160998660
• PubChem CID: 17122310

CALCULATED PROPERTIES

• Acid pKa: 8.729668
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.440615
• LogD (pH = 7.4): 2.4210165
• Log P: 2.4408708
• Molar Refractivity: 64.796 cm^3
• Polarizability: 25.150898 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false