2,3-dihydroxypropyl octadeca-9,12-dienoate

• ChemBase ID: 105955
• Molecular Formular: C21H38O4
• Molecular Mass: 354.52402
• Monoisotopic Mass: 354.2770097
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(O)CO
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3
• InChIKey: WECGLUPZRHILCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl octadeca-9,12-dienoate
• IUPAC Traditional name: 2,3-dihydroxypropyl octadeca-9,12-dienoate
• Synonyms: Monolinolein; 1-MONOLINOLEOYL-rac-GLYCEROL

Database IDs

• CAS Number: 2277-28-3
• EC Number: 218-901-4
• PubChem SID: 162092858
• PubChem CID: 6256628

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.247334
• LogD (pH = 7.4): 5.2473335
• Log P: 5.247334
• Molar Refractivity: 105.5427 cm^3
• Polarizability: 40.927094 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 02195329

Purity: ~99%
Monoglyceride Lipid