(2E,4E,6E)-octa-2,4,6-trienal

• ChemBase ID: 175793
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: C/C=C/C=C/C=C/C=O
• Canonical SMILES: C/C=C/C=C/C=C/C=O
• InChI: InChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h2-8H,1H3/b3-2+,5-4+,7-6+
• InChIKey: ZUZGMJKUENNLQL-ICDJNDDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E,6E)-octa-2,4,6-trienal
• IUPAC Traditional name: 2,4,6-octatrienal
• Synonyms: (E,E,E)-2,4,6-Octatrienal; Octa-2,4,6-trienal

Database IDs

• CAS Number: 16326-86-6
• PubChem SID: 164231703
• PubChem CID: 5283331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8153974
• LogD (pH = 7.4): 1.8153974
• Log P: 1.8153974
• Molar Refractivity: 42.6767 cm^3
• Polarizability: 14.836201 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid