cyclopropyl(4-pentylphenyl)methanone

• ChemBase ID: 253597
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: C1(C(=O)c2ccc(cc2)CCCCC)CC1
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C15H20O/c1-2-3-4-5-12-6-8-13(9-7-12)15(16)14-10-11-14/h6-9,14H,2-5,10-11H2,1H3
• InChIKey: NMKZOWGGPRIOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-pentylphenyl)methanone
• IUPAC Traditional name: cyclopropyl(4-pentylphenyl)methanone
• Synonyms: cyclopropyl(4-pentylphenyl)methanone

Database IDs

• MDL Number: MFCD09373406
• PubChem SID: 164309507
• PubChem CID: 16227919

CALCULATED PROPERTIES

• Acid pKa: 17.984938
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6023855
• LogD (pH = 7.4): 4.6023855
• Log P: 4.6023855
• Molar Refractivity: 67.3052 cm^3
• Polarizability: 26.175898 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.55

Product Information

• Purity: 95%