4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}butan-2-one

• ChemBase ID: 263108
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C(=CCOc1ccc(CCC(=O)C)cc1)(C)C
• Canonical SMILES: CC(=O)CCc1ccc(cc1)OCC=C(C)C
• InChI: InChI=1S/C15H20O2/c1-12(2)10-11-17-15-8-6-14(7-9-15)5-4-13(3)16/h6-10H,4-5,11H2,1-3H3
• InChIKey: ZKFQEWPXZGUTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}butan-2-one
• IUPAC Traditional name: 4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}butan-2-one
• Synonyms: 4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}butan-2-one

Database IDs

• MDL Number: MFCD11127727
• PubChem SID: 164319018
• PubChem CID: 20206285

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.588763
• LogD (pH = 7.4): 3.588763
• Log P: 3.588763
• Molar Refractivity: 71.0991 cm^3
• Polarizability: 27.422958 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.51

Product Information

• Purity: 95%