N-(2-methylpropyl)deca-2,6,8-trienamide

• ChemBase ID: 129594
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: O=C(/C=C/CC/C=C/C=C/C)NCC(C)C
• Canonical SMILES: C/C=C/C=C/CC/C=C/C(=O)NCC(C)C
• InChI: InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)
• InChIKey: BXOCHUWSGYYSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)deca-2,6,8-trienamide
• IUPAC Traditional name: N-(2-methylpropyl)deca-2,6,8-trienamide
• Synonyms: Affinin; Spilanthol

Database IDs

• CAS Number: 25394-57-4
• PubChem SID: 162223884
• PubChem CID: 5353001; 11506817
• Chemspider ID: 4509783
• Wikipedia Title: Spilanthol

CALCULATED PROPERTIES

• Acid pKa: 16.319712
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.523883
• LogD (pH = 7.4): 3.5241838
• Log P: 3.5241876
• Molar Refractivity: 73.2672 cm^3
• Polarizability: 27.028818 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true