2-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 239872
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: C1(C(=O)CC(CC1=O)(C)C)CC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C17H20O4/c1-17(2)9-15(19)13(16(20)10-17)8-14(18)11-4-6-12(21-3)7-5-11/h4-7,13H,8-10H2,1-3H3
• InChIKey: ZNYKWRZMVVDEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD07364349
• PubChem SID: 164295782
• PubChem CID: 14003115

CALCULATED PROPERTIES

• Acid pKa: 10.250899
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6718504
• LogD (pH = 7.4): 2.6712508
• Log P: 2.671858
• Molar Refractivity: 79.0855 cm^3
• Polarizability: 30.736609 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%