3-phenylpropyl 3-phenylprop-2-enoate

• ChemBase ID: 109319
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: O=C(OCCCc1ccccc1)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)OCCCc1ccccc1
• InChI: InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2
• InChIKey: LYRAHIUDQRJGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropyl 3-phenylprop-2-enoate
• IUPAC Traditional name: 3-phenylpropyl 3-phenylprop-2-enoate
• Synonyms: HYDROCINNAMYL CINNAMATE

Database IDs

• PubChem SID: 162106264
• PubChem CID: 5320530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9730167
• LogD (pH = 7.4): 4.9730167
• Log P: 4.9730167
• Molar Refractivity: 81.7976 cm^3
• Polarizability: 31.6066 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210598

MP Biomedicals Rare Chemical collection