5-(2,5-dimethoxyphenyl)cyclohexane-1,3-dione

• ChemBase ID: 57402
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c1cc(cc(c1OC)C1CC(=O)CC(=O)C1)OC
• Canonical SMILES: COc1ccc(cc1C1CC(=O)CC(=O)C1)OC
• InChI: InChI=1S/C14H16O4/c1-17-12-3-4-14(18-2)13(8-12)9-5-10(15)7-11(16)6-9/h3-4,8-9H,5-7H2,1-2H3
• InChIKey: IORAMGISNOTYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethoxyphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(2,5-dimethoxyphenyl)cyclohexane-1,3-dione
• Synonyms: 5-(2,5-Dimethoxyphenyl)cyclohexane-1,3-dione

Database IDs

• CAS Number: 1092288-84-0
• MDL Number: MFCD02089385
• PubChem SID: 162062165
• PubChem CID: 33747135

CALCULATED PROPERTIES

• Acid pKa: 8.64663
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9260819
• LogD (pH = 7.4): 1.9024673
• Log P: 1.9263915
• Molar Refractivity: 66.5106 cm^3
• Polarizability: 25.843307 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false