In-Silico Structure Database (LMISSD)

Common Name
FAHFA 12:1(5Z)/3O(FA 8:0)
Systematic Name
3-(5Z-dodecenoyloxy)-octanoic acid
LM ID
LMFA07090124
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
340.261360
Formula
C20H36O4
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]

String Representations

InChiKey (Click to copy)
AVVAQCBNTUPYML-KHPPLWFESA-N
InChi (Click to copy)
InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-12-14-16-20(23)24-18(17-19(21)22)15-13-6-4-2/h10-11,18H,3-9,12-17H2,1-2H3,(H,21,22)/b11-10-
SMILES (Click to copy)
CCCCCC/C=C\CCCC(=O)OC(CCCCC)CC(=O)O

References

Other Databases

KEGG ID
HMDB ID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 381.80
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.94
Molar Refractivity 98.54