(10E,12Z)-octadeca-10,12-dienoic acid

• ChemBase ID: 4295
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: CCCCC/C=C\C=C\CCCCCCCCC(=O)O
• Canonical SMILES: CCCCC/C=C\C=C\CCCCCCCCC(=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+
• InChIKey: GKJZMAHZJGSBKD-NMMTYZSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10E,12Z)-octadeca-10,12-dienoic acid
• IUPAC Traditional name: 10E,12Z-octadecadienoic acid
• Synonyms: 10E,12Z-octadecadienoic acid; 10E,Z12-CLA; 10-TRANS-12-CIS-OCTADECADIENOIC ACID; (10E,12Z)-octadeca-10,12-dienoic acid

Database IDs

• PubChem SID: 46507143; 160967727
• PubChem CID: 5282800

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0211167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.818881
• LogD (pH = 7.4): 4.07085
• Log P: 6.421877
• Molar Refractivity: 88.5188 cm^3
• Polarizability: 33.928547 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 7.1
• LOG S: -6.28
• Solubility (Water): 1.49e-04 g/l

DETAILS

DrugBank - DB04746

Drug information: experimental