1-[4-(propan-2-yloxy)phenyl]pentan-2-one

• ChemBase ID: 119115
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O=C(Cc1ccc(OC(C)C)cc1)CCC
• Canonical SMILES: CCCC(=O)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C14H20O2/c1-4-5-13(15)10-12-6-8-14(9-7-12)16-11(2)3/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: JKALYPREIVPOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yloxy)phenyl]pentan-2-one
• IUPAC Traditional name: 1-(4-isopropoxyphenyl)pentan-2-one
• Synonyms: 1-(4-isopropoxyphenyl)pentan-2-one

Database IDs

• PubChem SID: 162107315
• PubChem CID: 928475

CALCULATED PROPERTIES

• Acid pKa: 15.637478
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7014358
• LogD (pH = 7.4): 3.7014358
• Log P: 3.7014358
• Molar Refractivity: 65.7752 cm^3
• Polarizability: 25.813902 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds