4-{4-[(2E)-but-2-en-1-yloxy]phenyl}butan-2-one

• ChemBase ID: 262925
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: O=C(CCc1ccc(cc1)OC/C=C/C)C
• Canonical SMILES: C/C=C/COc1ccc(cc1)CCC(=O)C
• InChI: InChI=1S/C14H18O2/c1-3-4-11-16-14-9-7-13(8-10-14)6-5-12(2)15/h3-4,7-10H,5-6,11H2,1-2H3/b4-3+
• InChIKey: APECXSXNLKEUJI-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2E)-but-2-en-1-yloxy]phenyl}butan-2-one
• IUPAC Traditional name: 4-{4-[(2E)-but-2-en-1-yloxy]phenyl}butan-2-one
• Synonyms: 4-{4-[(2E)-but-2-en-1-yloxy]phenyl}butan-2-one

Database IDs

• MDL Number: MFCD09947071
• PubChem SID: 164318835
• PubChem CID: 24707535

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3454018
• LogD (pH = 7.4): 3.3454018
• Log P: 3.3454018
• Molar Refractivity: 66.8171 cm^3
• Polarizability: 25.577587 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%