(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 172321
• Molecular Formular: C24H42O4
• Molecular Mass: 394.58788
• Monoisotopic Mass: 394.30830982
• SMILES: C1(OCC(O1)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(C)C
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1COC(O1)(C)C
• InChI: InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-
• InChIKey: OGLQRMONVRWDKV-MURFETPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: 9,12-Octadecadienoic Acid (9Z,12Z)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl Ester; 1-Linoleoyl-2,3-isopropylidene-rac-glycerol

Database IDs

• CAS Number: 127592-95-4
• PubChem SID: 164228231
• PubChem CID: 71749805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9497585
• LogD (pH = 7.4): 6.9497585
• Log P: 6.9497585
• Molar Refractivity: 117.7497 cm^3
• Polarizability: 45.87156 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Pale Yellow Solid

REFERENCES

• Baba, N., et al.: Biosci., Biotechnol., Biochem., 58, 1547 (1994)