octadeca-9,11,13-trienoic acid

• ChemBase ID: 125713
• Molecular Formular: C18H30O2
• Molecular Mass: 278.4296
• Monoisotopic Mass: 278.2245802
• SMILES: O=C(O)CCCCCCC/C=C/C=C/C=C/CCCC
• Canonical SMILES: CCCC/C=C/C=C/C=C/CCCCCCCC(=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/h5-10H,2-4,11-17H2,1H3,(H,19,20)
• InChIKey: CUXYLFPMQMFGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadeca-9,11,13-trienoic acid
• IUPAC Traditional name: eleostearic acid
• Synonyms: Alpha-Eleostearic acid; Catalpic acid; (E,E,E)-9,11,13-Octadecatrienoic acid; Beta-Eleostearic acid

Database IDs

• CAS Number: 506-23-0; 4337-71-7; 544-73-0
• PubChem SID: 162220063
• PubChem CID: 5385589; 5282820
• CHEBI ID: 38384; 10275
• Chemspider ID: 4532629; 4445947; 4444560
• Wikipedia Title: Alpha-Eleostearic_acid; Catalpic_acid; Beta-Eleostearic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4320216
• LogD (pH = 7.4): 3.6783652
• 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

PROPERTIES

Physical Property

• Apperance: 278.43
• Melting Point: 44°C; 48 °C; 71.5°C