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

• ChemBase ID: 119030
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=C(Cc1ccc(OC(C)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CC(=O)C)C
• InChI: InChI=1S/C12H16O2/c1-9(2)14-12-6-4-11(5-7-12)8-10(3)13/h4-7,9H,8H2,1-3H3
• InChIKey: HBMPUJYWIFQALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107379
• PubChem CID: 919332

CALCULATED PROPERTIES

• Acid pKa: 15.809372
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5563314
• LogD (pH = 7.4): 2.5563314
• Log P: 2.5563314
• Molar Refractivity: 56.5473 cm^3
• Polarizability: 22.124964 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true