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

• ChemBase ID: 119035
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: O=C(Cc1ccc(OC(C)C)cc1)CCCC
• Canonical SMILES: CCCCC(=O)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C15H22O2/c1-4-5-6-14(16)11-13-7-9-15(10-8-13)17-12(2)3/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: PGLNDRQPPYYIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107380
• PubChem CID: 1738119

CALCULATED PROPERTIES

• Acid pKa: 15.634314
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1460047
• LogD (pH = 7.4): 4.1460047
• Log P: 4.1460047
• Molar Refractivity: 70.3762 cm^3
• Polarizability: 27.658854 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true