1-phenylicosane-1,3-dione

• ChemBase ID: 287437
• Molecular Formular: C26H42O2
• Molecular Mass: 386.61048
• Monoisotopic Mass: 386.31848058
• SMILES: CCCCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3
• InChIKey: LRQGFQDEQPZDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylicosane-1,3-dione
• IUPAC Traditional name: 1-phenylicosane-1,3-dione
• Synonyms: 1-Phenylicosane-1,3-dione

Database IDs

• CAS Number: 58446-52-9
• MDL Number: MFCD08274657
• PubChem SID: 180672968
• PubChem CID: 94050

CALCULATED PROPERTIES

• Acid pKa: 8.926501
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.121651
• LogD (pH = 7.4): 9.10909
• Log P: 9.121813
• Molar Refractivity: 119.9979 cm^3
• Polarizability: 47.335106 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%