5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one

• ChemBase ID: 182939
• Molecular Formular: C28H34O3
• Molecular Mass: 418.56776
• Monoisotopic Mass: 418.25079495
• SMILES: C1(=CC(=O)CC(C1)c1ccc(cc1)OCCCC)/C=C/c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)/C=C/C1=CC(=O)CC(C1)c1ccc(cc1)OCCCC
• InChI: InChI=1S/C28H34O3/c1-3-5-17-30-27-13-9-22(10-14-27)7-8-23-19-25(21-26(29)20-23)24-11-15-28(16-12-24)31-18-6-4-2/h7-16,20,25H,3-6,17-19,21H2,1-2H3/b8-7+
• InChIKey: CBJVCGUDTVVKIW-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one
• IUPAC Traditional name: 5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one

Database IDs

• PubChem SID: 164238849
• PubChem CID: 5901698

CALCULATED PROPERTIES

• Acid pKa: 19.03199
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.226377
• LogD (pH = 7.4): 7.226377
• Log P: 7.226377
• Molar Refractivity: 129.3535 cm^3
• Polarizability: 49.716618 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds