methyl (3R)-3-(benzyloxy)tetradecanoate

• ChemBase ID: 161828
• Molecular Formular: C22H36O3
• Molecular Mass: 348.51944
• Monoisotopic Mass: 348.26644501
• SMILES: [C@@H](CCCCCCCCCCC)(CC(=O)OC)OCc1ccccc1
• Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)OC)OCc1ccccc1
• InChI: InChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-14-17-21(18-22(23)24-2)25-19-20-15-12-11-13-16-20/h11-13,15-16,21H,3-10,14,17-19H2,1-2H3/t21-/m1/s1
• InChIKey: DSQRYVDYSWWRDB-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-(benzyloxy)tetradecanoate
• IUPAC Traditional name: methyl (3R)-3-(benzyloxy)tetradecanoate
• Synonyms: (R)-3-Benzyloxytetradecanoic Acid Methyl Ester; (3R)-3-(Phenylmethoxy)tetradecanoic Acid Methyl Ester; (R)-3-Benzyloxy Myristic Acid Methyl Ester

Database IDs

• CAS Number: 114264-01-6
• PubChem SID: 162255963
• PubChem CID: 13817922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.650128
• LogD (pH = 7.4): 6.650128
• Log P: 6.650128
• Molar Refractivity: 103.53 cm^3
• Polarizability: 41.2595 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Methanol
• Apperance: Colourless Oil

REFERENCES

• Martin, O., et al.: J. Med. Chem., 49, 6000 (2006)