2-[(12-hydroxyoctadec-9-enoyl)oxy]ethyl 12-hydroxyoctadec-9-enoate

• ChemBase ID: 107474
• Molecular Formular: C38H70O6
• Molecular Mass: 622.9588
• Monoisotopic Mass: 622.51723996
• SMILES: CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C/CC(O)CCCCCC
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C/CC(CCCCCC)O)O
• InChI: InChI=1S/C38H70O6/c1-3-5-7-21-27-35(39)29-23-17-13-9-11-15-19-25-31-37(41)43-33-34-44-38(42)32-26-20-16-12-10-14-18-24-30-36(40)28-22-8-6-4-2/h17-18,23-24,35-36,39-40H,3-16,19-22,25-34H2,1-2H3
• InChIKey: KLYDMCOWBZVWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(12-hydroxyoctadec-9-enoyl)oxy]ethyl 12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: 2-[(12-hydroxyoctadec-9-enoyl)oxy]ethyl 12-hydroxyoctadec-9-enoate
• Synonyms: ETHYLENE GLYCOL DIRICINOLEATE

Database IDs

• PubChem SID: 162106037
• PubChem CID: 71300195

CALCULATED PROPERTIES

• Acid pKa: 18.401257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 10.914423
• LogD (pH = 7.4): 10.914423
• Log P: 10.914423
• Molar Refractivity: 185.7126 cm^3
• Polarizability: 73.00767 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203864

MP Biomedicals Rare Chemical collection