(2E)-4-[4-(3-hydroxypropyl)phenoxy]-2-methylbut-2-en-1-ol

• ChemBase ID: 306049
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1c(ccc(c1)CCCO)OC/C=C(/CO)\C
• Canonical SMILES: OCCCc1ccc(cc1)OC/C=C(/CO)\C
• InChI: InChI=1S/C14H20O3/c1-12(11-16)8-10-17-14-6-4-13(5-7-14)3-2-9-15/h4-8,15-16H,2-3,9-11H2,1H3/b12-8+
• InChIKey: GAXDMZRXKOERED-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-[4-(3-hydroxypropyl)phenoxy]-2-methylbut-2-en-1-ol
• IUPAC Traditional name: (2E)-4-[4-(3-hydroxypropyl)phenoxy]-2-methylbut-2-en-1-ol
• Synonyms: Cuspidiol

Database IDs

• CAS Number: 51593-96-5

CALCULATED PROPERTIES

• Acid pKa: 15.093482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8619295
• LogD (pH = 7.4): 1.8619295
• Log P: 1.8619295
• Molar Refractivity: 69.586 cm^3
• Polarizability: 26.654093 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder