(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

• ChemBase ID: 306166
• Molecular Formular: C14H25NO
• Molecular Mass: 223.3544
• Monoisotopic Mass: 223.19361443
• SMILES: CCCCC/C=C/C=C/C(=O)NCC(C)C
• Canonical SMILES: CCCCC/C=C/C=C/C(=O)NCC(C)C
• InChI: InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+
• InChIKey: MAGQQZHFHJDIRE-BNFZFUHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
• IUPAC Traditional name: (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
• Synonyms: Pellitorine

Database IDs

• CAS Number: 18836-52-7

CALCULATED PROPERTIES

• Acid pKa: 16.349873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8861082
• LogD (pH = 7.4): 3.8861094
• Log P: 3.8861094
• Molar Refractivity: 72.1506 cm^3
• Polarizability: 27.263908 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder