ethyl (3E,5E)-octa-3,5,7-trienoate

• ChemBase ID: 175794
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C=C/C=C/C=C/CC(=O)OCC
• Canonical SMILES: CCOC(=O)C/C=C/C=C/C=C
• InChI: InChI=1S/C10H14O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,5-8H,1,4,9H2,2H3/b6-5+,8-7+
• InChIKey: MWJNWMYLSXFICF-BSWSSELBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3E,5E)-octa-3,5,7-trienoate
• IUPAC Traditional name: ethyl (3E,5E)-octa-3,5,7-trienoate
• Synonyms: Ethyl (3E,5E)-3,5,7-Octatrienoate; (3E,5E)-3,5,7-Octatrienoic Acid Ethyl Ester

Database IDs

• CAS Number: 1195558-07-6
• PubChem SID: 164231704
• PubChem CID: 71751288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.174904
• LogD (pH = 7.4): 2.174904
• Log P: 2.174904
• Molar Refractivity: 52.0706 cm^3
• Polarizability: 19.191484 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate