3-[(12-hydroxyoctadec-9-enoyl)oxy]-2,2-dimethylpropyl 12-hydroxyoctadec-9-enoate

• ChemBase ID: 110765
• Molecular Formular: C41H76O6
• Molecular Mass: 665.03854
• Monoisotopic Mass: 664.56419015
• SMILES: CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)O)(C)C)O
• InChI: InChI=1S/C41H76O6/c1-5-7-9-23-29-37(42)31-25-19-15-11-13-17-21-27-33-39(44)46-35-41(3,4)36-47-40(45)34-28-22-18-14-12-16-20-26-32-38(43)30-24-10-8-6-2/h19-20,25-26,37-38,42-43H,5-18,21-24,27-36H2,1-4H3
• InChIKey: DUPVORJZHHWBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(12-hydroxyoctadec-9-enoyl)oxy]-2,2-dimethylpropyl 12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: 3-[(12-hydroxyoctadec-9-enoyl)oxy]-2,2-dimethylpropyl 12-hydroxyoctadec-9-enoate
• Synonyms: NEOPENTYL GLYCOL DIRICINOLEATE

Database IDs

• PubChem SID: 162106393
• PubChem CID: 71300202

CALCULATED PROPERTIES

• Acid pKa: 18.401257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 11.946057
• LogD (pH = 7.4): 11.946058
• Log P: 11.946058
• Molar Refractivity: 199.3373 cm^3
• Polarizability: 78.53876 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216233

MP Biomedicals Rare Chemical collection