In-Silico Structure Database (LMISSD)

Common Name
FAHFA 18:0/12O(FA 18:0)
Systematic Name
12-octadecanoyloxy-octadecanoic acid
LM ID
LMFA07090015
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
566.527410
Formula
C36H70O4
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)
HCUIHIKPUYHKSQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C36H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O

References

Other Databases

PubChem CID
13847803
KEGG ID
HMDB ID
HMDB0112120

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 661.24
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 12.40
Molar Refractivity 172.50