5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione

• ChemBase ID: 35355
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: c1(c(cc(C2CC(=O)CC(=O)C2)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)CC(=O)C1
• InChI: InChI=1S/C15H18O5/c1-18-13-6-10(7-14(19-2)15(13)20-3)9-4-11(16)8-12(17)5-9/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: DRSDSCJOFHJYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione
• Synonyms: 5-(3,4,5-Trimethoxyphenyl)cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD08273485
• PubChem SID: 160998662
• PubChem CID: 4608304

CALCULATED PROPERTIES

• Acid pKa: 8.738159
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7684695
• LogD (pH = 7.4): 1.7492418
• Log P: 1.7687201
• Molar Refractivity: 72.9738 cm^3
• Polarizability: 28.386654 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false