dihydroxy(2H5)propyl octanoate

• ChemBase ID: 175789
• Molecular Formular: C11H22O4
• Molecular Mass: 218.28998
• Monoisotopic Mass: 218.15180918
• SMILES: OCC(COC(=O)CCCCCCC)O
• Canonical SMILES: CCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
• InChIKey: GHBFNMLVSPCDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxy(^2H₅)propyl octanoate
• IUPAC Traditional name: dihydroxy(^2H₅)propyl octanoate
• Synonyms: Octanoic Acid 2,3-Dihydroxypropyl Ester-d5; (±)-Glycerol Monoctanoate-d5; 1-Monocaprylin-d5; 1-Monocapryloyl-rac-glycerol-d5; 1-Monooctanoin-d5; 1-Monooctanoylglycerol-d5; 2,3-Dihydroxypropyl Octanoate-d5; Caprylic Acid α-Monoglyceride-d5; DL-1-Monooctanoin-d5; Glyceryl 1-Monooctanoate-d5; Monoctanoin-d5; Octanoic Acid 1-Monoglyceride-d5; α-Monocaprylin-d5; 1-Octanoyl-rac-glycerol-d5

Database IDs

• PubChem SID: 164231699
• PubChem CID: 71751286

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5254905
• LogD (pH = 7.4): 1.5254903
• Log P: 1.5254905
• Molar Refractivity: 57.2995 cm^3
• Polarizability: 23.024784 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O238532

Labelled analogue of 1-Octanoyl-rac-glycerol, a monoacylglyecrol with antibacterial activity. 1-Octanoyl-rac-glycerol showed inhibition of oleic acid uptake by rat intestinal epithelial IEC-6 cells in vitro.

REFERENCES

• Murota, K. et al.: Biosci. Biotechnol. Biochem., 65, 1441 (2001)
• Wei, B. et al.: Ship. Keji, 9, 163 (2001)