In-Silico Structure Database (LMISSD)

OH O O O
Common Name
FAHFA 14:0/3O(FA 8:0)
Systematic Name
3-tetradecanoyloxy-octanoic acid
LM ID
LMFA07090146
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
370.308310
Formula
C22H42O4
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
WLNUFJKMYURUNB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H42O4/c1-3-5-7-8-9-10-11-12-13-14-16-18-22(25)26-20(19-21(23)24)17-15-6-4-2/h20H,3-19H2,1-2H3,(H,23,24)
SMILES (Click to copy)
CCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O

References

Other Databases

PubChem CID
139697920
KEGG ID
HMDB ID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 419.04
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.94
Molar Refractivity 107.86