(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E)-octadec-9-enoate

• ChemBase ID: 175852
• Molecular Formular: C24H44O4
• Molecular Mass: 396.60376
• Monoisotopic Mass: 396.32395989
• SMILES: C(=C\CCCCCCCC)/CCCCCCCC(=O)OCC1COC(O1)(C)C
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC1COC(O1)(C)C
• InChI: InChI=1S/C24H44O4/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/h11-12,22H,4-10,13-21H2,1-3H3/b12-11+
• InChIKey: LEEQPXMGHNSQNP-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E)-octadec-9-enoate
• IUPAC Traditional name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E)-octadec-9-enoate
• Synonyms: (E)-9-Octadecenoic Acid (2,2-dimethyl-1,3-dioxolan-4-yl)methyl Ester; rac 1-Oleoyl-2,3-isopropylidieneglycerol

Database IDs

• PubChem SID: 164231762
• PubChem CID: 5371682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.3116803
• LogD (pH = 7.4): 7.3116803
• Log P: 7.3116803
• Molar Refractivity: 116.6331 cm^3
• Polarizability: 46.111446 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - O530000

Glyceride structure ORD CD.