2-Tridecanoyloxy-Pentadecanoic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Long-chain fatty acids

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acids and conjugates

Calculated Property

kind Value Source
logP 9.13 ALOGPS
logS -7.2 ALOGPS
Water Solubility 2.97e-05 g/l ALOGPS
logP 10.17 ChemAxon
IUPAC Name (3R)-3-(tridecanoyloxy)pentadecanoic acid ChemAxon
Traditional IUPAC Name (3R)-3-(tridecanoyloxy)pentadecanoic acid ChemAxon
Molecular Weight 454.726 ChemAxon
Monoisotopic Weight 454.402210216 ChemAxon
SMILES CCCCCCCCCCCC[C@H](CC(O)=O)OC(=O)CCCCCCCCCCCC ChemAxon
Molecular Formula C28H54O4 ChemAxon
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 ChemAxon
InChIKey InChIKey=WLKQLKMXKFGMQI-AREMUKBSSA-N ChemAxon
Polar Surface Area (PSA) 63.6 ChemAxon
Refractivity 133.79 ChemAxon
Polarizability 59.94 ChemAxon
Rotatable Bond Count 26 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 4.52 ChemAxon
pKa (strongest basic) -7 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Ferrichrome-iron receptor : in Escherichia coli (strain K12)