(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-ol

• ChemBase ID: 305885
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: c1c(ccc(c1)/C=C/CO)OCC=C(C)C
• Canonical SMILES: OC/C=C/c1ccc(cc1)OCC=C(C)C
• InChI: InChI=1S/C14H18O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h3-9,15H,10-11H2,1-2H3/b4-3+
• InChIKey: ROCWIPIJKMWFFA-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-ol
• Synonyms: Evofolin C

Database IDs

• CAS Number: 163634-05-7

CALCULATED PROPERTIES

• Acid pKa: 15.623205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0193865
• LogD (pH = 7.4): 3.0193865
• Log P: 3.0193865
• Molar Refractivity: 68.7739 cm^3
• Polarizability: 25.966946 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder