4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoic acid

• ChemBase ID: 796738
• Molecular Formular: C16H20O5
• Molecular Mass: 292.327
• Monoisotopic Mass: 292.13107374
• SMILES: c1(C(=O)O)ccc(cc1)OCCCCCCOC(=O)C=C
• Canonical SMILES: C=CC(=O)OCCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H20O5/c1-2-15(17)21-12-6-4-3-5-11-20-14-9-7-13(8-10-14)16(18)19/h2,7-10H,1,3-6,11-12H2,(H,18,19)
• InChIKey: FLPSQLAEXYKMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoic acid
• IUPAC Traditional name: 4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoic acid
• Synonyms: 4-((6-(Acryloyloxy)hexyl)oxy)benzoic acid

Database IDs

• CAS Number: 83883-26-5

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5139759
• LogD (pH = 7.4): 0.7636391
• Log P: 3.6802669
• Molar Refractivity: 78.5809 cm^3
• Polarizability: 30.448103 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%