1,7-diphenylheptane-1,7-dione

• ChemBase ID: 10684
• Molecular Formular: C19H20O2
• Molecular Mass: 280.3609
• Monoisotopic Mass: 280.14632988
• SMILES: c1(C(=O)CCCCCC(=O)c2ccccc2)ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C19H20O2/c20-18(16-10-4-1-5-11-16)14-8-3-9-15-19(21)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2
• InChIKey: BEOXSPKFNAHKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diphenylheptane-1,7-dione
• IUPAC Traditional name: 1,7-diphenylheptane-1,7-dione
• Synonyms: 1,5-Dibenzoylpentane

Database IDs

• MDL Number: MFCD00046771
• PubChem SID: 160973991
• PubChem CID: 458199

CALCULATED PROPERTIES

• Acid pKa: 16.84402
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4437013
• LogD (pH = 7.4): 4.4437013
• Log P: 4.4437013
• Molar Refractivity: 84.9742 cm^3
• Polarizability: 32.945297 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%