2-phenyl-1,3-dioxan-5-yl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 161599
• Molecular Formular: C28H42O4
• Molecular Mass: 442.63068
• Monoisotopic Mass: 442.30830982
• SMILES: c1ccc(cc1)C1OCC(CO1)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1COC(OC1)c1ccccc1
• InChI: InChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)32-26-23-30-28(31-24-26)25-20-17-16-18-21-25/h6-7,9-10,16-18,20-21,26,28H,2-5,8,11-15,19,22-24H2,1H3/b7-6-,10-9-
• InChIKey: LMXAGBGXXBFGTC-HZJYTTRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-dioxan-5-yl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 2-phenyl-1,3-dioxan-5-yl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: 9,12-Octadecadienoic Acid 2-Phenyl-1,3-dioxan-5-yl Ester; Linoleic Acid 2-Phenyl-m-dioxan-5-yl Ester; 1,3-O-Benzylidene-2-linoleoyl-(rac)-glycerol

Database IDs

• PubChem SID: 162255734
• PubChem CID: 71313839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.412414
• LogD (pH = 7.4): 8.412414
• Log P: 8.412414
• Molar Refractivity: 132.4263 cm^3
• Polarizability: 51.786163 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil