3-methyl-4-(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)phenyl 4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoate

• ChemBase ID: 293980
• Molecular Formular: C39H44O10
• Molecular Mass: 672.76066
• Monoisotopic Mass: 672.29344761
• SMILES: Cc1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1
• Canonical SMILES: C=CC(=O)OCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)OCCCCCCOC(=O)C=C
• InChI: InChI=1S/C39H44O10/c1-4-36(40)46-26-12-8-6-10-24-44-32-18-14-30(15-19-32)38(42)48-34-22-23-35(29(3)28-34)49-39(43)31-16-20-33(21-17-31)45-25-11-7-9-13-27-47-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3
• InChIKey: FQCKIWWAEIOPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)phenyl 4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoate
• IUPAC Traditional name: 3-methyl-4-(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)phenyl 4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoate
• Synonyms: 2-Methyl-1,4-phenylene bis(4-((6-(acryloyloxy)hexyl)oxy)benzoate)

Database IDs

• CAS Number: 125248-71-7
• PubChem SID: 180679511
• PubChem CID: 21183256

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.908415
• LogD (pH = 7.4): 9.908415
• Log P: 9.908415
• Molar Refractivity: 185.2384 cm^3
• Polarizability: 71.95399 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%