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

• ChemBase ID: 119083
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O=C(Cc1ccc(OC(C)C)cc1)CC
• Canonical SMILES: CCC(=O)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C13H18O2/c1-4-12(14)9-11-5-7-13(8-6-11)15-10(2)3/h5-8,10H,4,9H2,1-3H3
• InChIKey: APKOFQUONYDRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107286
• PubChem CID: 919074

CALCULATED PROPERTIES

• Acid pKa: 15.671569
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2568672
• LogD (pH = 7.4): 3.2568672
• Log P: 3.2568672
• Molar Refractivity: 61.1742 cm^3
• Polarizability: 23.969248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true