octyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 89679
• Molecular Formular: C18H26O3
• Molecular Mass: 290.39724
• Monoisotopic Mass: 290.18819469
• SMILES: O=C(OCCCCCCCC)/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCCCCCCCOC(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C18H26O3/c1-3-4-5-6-7-8-15-21-18(19)14-11-16-9-12-17(20-2)13-10-16/h9-14H,3-8,15H2,1-2H3
• InChIKey: PCQLCJLFQGMYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl (2E)-3-(4-methoxyphenyl)prop-2-enoate; octyl 3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: octyl (2E)-3-(4-methoxyphenyl)prop-2-enoate; octyl 3-(4-methoxyphenyl)prop-2-enoate
• Synonyms: Octyl 4-methoxycinnamate

Database IDs

• CAS Number: 5466-77-3
• MDL Number: MFCD00072605
• PubChem SID: 162076542
• PubChem CID: 5355129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.459816
• LogD (pH = 7.4): 5.459816
• Log P: 5.459816
• Molar Refractivity: 86.5698 cm^3
• Polarizability: 33.703293 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false