(11Z,13Z)-hexadeca-11,13-dienal

• ChemBase ID: 866341
• Molecular Formular: C16H28O
• Molecular Mass: 236.39292
• Monoisotopic Mass: 236.21401552
• SMILES: CC/C=C\C=C/CCCCCCCCCC=O
• Canonical SMILES: CC/C=C\C=C/CCCCCCCCCC=O
• InChI: InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3-,6-5-
• InChIKey: ZTJGMVSDMQAJPE-OUPQRBNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11Z,13Z)-hexadeca-11,13-dienal
• IUPAC Traditional name: (11Z,13Z)-hexadeca-11,13-dienal
• Synonyms: 11,13-Hexadecadienal,(11Z,13Z)-; (Z,Z)-11,13-十六碳二烯醛

Database IDs

• CAS Number: 71317-73-2

CALCULATED PROPERTIES

• Acid pKa: 17.785515
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.374123
• LogD (pH = 7.4): 5.374123
• Log P: 5.374123
• Molar Refractivity: 78.3914 cm^3
• Polarizability: 29.84333 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false