(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

• ChemBase ID: 4296
• Molecular Formular: C18H30O2
• Molecular Mass: 278.4296
• Monoisotopic Mass: 278.2245802
• SMILES: CC/C=C\C=C\C=C\CCCCCCCCCC(=O)O
• Canonical SMILES: CC/C=C\C=C\C=C\CCCCCCCCCC(=O)O
• InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+
• InChIKey: ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11E,13E,15Z)-octadeca-11,13,15-trienoic acid
• IUPAC Traditional name: (11E,13E,15Z)-octadeca-11,13,15-trienoic acid
• Synonyms: 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID

Database IDs

• PubChem SID: 160967728; 46507059
• PubChem CID: 5494436

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4041495
• LogD (pH = 7.4): 3.6450145
• Log P: 6.059955
• Molar Refractivity: 89.6354 cm^3
• Polarizability: 33.692265 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.66
• LOG S: -6.08
• Solubility (Water): 2.33e-04 g/l

DETAILS

DrugBank - DB04747

Drug information: experimental