(3Z,5E)-3,5-bis[(4-tert-butylphenyl)methylidene]-1-ethylpiperidin-4-one

• ChemBase ID: 229721
• Molecular Formular: C29H37NO
• Molecular Mass: 415.61018
• Monoisotopic Mass: 415.28751481
• SMILES: C\1(=C/c2ccc(C(C)(C)C)cc2)/C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)/CN(C1)CC
• Canonical SMILES: CCN1C/C(=C/c2ccc(cc2)C(C)(C)C)/C(=O)/C(=C/c2ccc(cc2)C(C)(C)C)/C1
• InChI: InChI=1S/C29H37NO/c1-8-30-19-23(17-21-9-13-25(14-10-21)28(2,3)4)27(31)24(20-30)18-22-11-15-26(16-12-22)29(5,6)7/h9-18H,8,19-20H2,1-7H3/b23-17-,24-18+
• InChIKey: GTMASLQXBKMFQK-QFFDILLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z,5E)-3,5-bis[(4-tert-butylphenyl)methylidene]-1-ethylpiperidin-4-one
• IUPAC Traditional name: (3Z,5E)-3,5-bis[(4-tert-butylphenyl)methylidene]-1-ethylpiperidin-4-one
• Synonyms: 3,5-Bis-(4-tert-butyl-benzylidene)-1-ethyl-piperidin-4-one

Database IDs

• MDL Number: MFCD06660606
• PubChem SID: 164285631
• PubChem CID: 6290874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.3559465
• LogD (pH = 7.4): 7.721568
• Log P: 7.7289467
• Molar Refractivity: 134.8367 cm^3
• Polarizability: 51.728004 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%