1-(3,5-diacetylphenyl)ethan-1-one

• ChemBase ID: 111402
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: CC(=O)c1cc(cc(c1)C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(cc(c1)C(=O)C)C(=O)C
• InChI: InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3
• InChIKey: HSOAIPRTHLEQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-diacetylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-diacetylphenyl)ethanone
• Synonyms: 1,3,5-TRIACETYLBENZENE

Database IDs

• CAS Number: 779-90-8
• PubChem SID: 162097180
• PubChem CID: 69904

CALCULATED PROPERTIES

• Acid pKa: 15.2525835
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6461884
• LogD (pH = 7.4): 0.6461884
• Log P: 0.6461884
• Molar Refractivity: 57.2664 cm^3
• Polarizability: 21.535542 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219028

MP Biomedicals Rare Chemical collection