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

• ChemBase ID: 293979
• Molecular Formular: C33H32O10
• Molecular Mass: 588.60118
• Monoisotopic Mass: 588.19954722
• SMILES: Cc1cc(OC(=O)c2ccc(OCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCOC(=O)C=C)cc1
• Canonical SMILES: C=CC(=O)OCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)OCCCOC(=O)C=C
• InChI: InChI=1S/C33H32O10/c1-4-30(34)40-20-6-18-38-26-12-8-24(9-13-26)32(36)42-28-16-17-29(23(3)22-28)43-33(37)25-10-14-27(15-11-25)39-19-7-21-41-31(35)5-2/h4-5,8-17,22H,1-2,6-7,18-21H2,3H3
• InChIKey: ISSYGWIDLYOJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174063-87-7
• PubChem SID: 180679510
• PubChem CID: 20807398

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.0954146
• LogD (pH = 7.4): 7.0954146
• Log P: 7.0954146
• Molar Refractivity: 157.5452 cm^3
• Polarizability: 60.929142 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%