(3R)-3-(tridecanoyloxy)pentadecanoic acid

• ChemBase ID: 1584
• Molecular Formular: C28H54O4
• Molecular Mass: 454.72596
• Monoisotopic Mass: 454.40221021
• SMILES: CCCCCCCCCCCC[C@H](CC(=O)O)OC(=O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC[C@H](CC(=O)O)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m1/s1
• InChIKey: WLKQLKMXKFGMQI-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(tridecanoyloxy)pentadecanoic acid
• IUPAC Traditional name: (3R)-3-(tridecanoyloxy)pentadecanoic acid
• Synonyms: 2-Tridecanoyloxy-Pentadecanoic Acid

Database IDs

• PubChem SID: 160965041; 46508782
• PubChem CID: 46936225

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5195055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 9.146079
• LogD (pH = 7.4): 7.375409
• Log P: 10.1685505
• Molar Refractivity: 133.7865 cm^3
• Polarizability: 53.57725 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 9.13
• LOG S: -7.19
• Solubility (Water): 2.97e-05 g/l

DETAILS

DrugBank - DB01814

Drug information: experimental