2,3-dihydroxypropyl 12-hydroxyoctadec-9-enoate

• ChemBase ID: 110176
• Molecular Formular: C21H40O5
• Molecular Mass: 372.5393
• Monoisotopic Mass: 372.28757438
• SMILES: CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(O)CO
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(CO)O)O
• InChI: InChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3
• InChIKey: HDIFHQMREAYYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl 12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: 2,3-dihydroxypropyl 12-hydroxyoctadec-9-enoate
• Synonyms: GLYCERYL MONORICINOLEATE

Database IDs

• CAS Number: 1323-38-2
• EC Number: 215-353-8
• PubChem SID: 162095931
• PubChem CID: 5928432

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.222537
• LogD (pH = 7.4): 4.2225366
• Log P: 4.222537
• Molar Refractivity: 106.0956 cm^3
• Polarizability: 41.790634 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true