(2E)-octadec-2-enal

• ChemBase ID: 175761
• Molecular Formular: C18H34O
• Molecular Mass: 266.46196
• Monoisotopic Mass: 266.26096571
• SMILES: C(=C\CCCCCCCCCCCCCCC)/C=O
• Canonical SMILES: CCCCCCCCCCCCCCC/C=C/C=O
• InChI: InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h16-18H,2-15H2,1H3/b17-16+
• InChIKey: AHQSSWHOKBCJFA-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-octadec-2-enal
• IUPAC Traditional name: (2E)-octadec-2-enal
• Synonyms: Koiganal I; trans-2-Octadecenal; (E)-2-Octadecenal; (2E)-Octadecenal

Database IDs

• CAS Number: 51534-37-3
• PubChem SID: 164231671
• PubChem CID: 5463317

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.984927
• LogD (pH = 7.4): 6.984927
• Log P: 6.984927
• Molar Refractivity: 86.4535 cm^3
• Polarizability: 33.76969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O233700

Sex pheromone.