In-Silico Structure Database (LMISSD)

Common Name
FAHFA 12:1(5Z)/3O(FA 10:0)
Systematic Name
3-(5Z-dodecenoyloxy)-decanoic acid
LM ID
LMFA07090128
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
368.292660
Formula
C22H40O4
Download as...
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)
UIFQRAADLSRGCS-QXMHVHEDSA-N
InChi (Click to copy)
InChI=1S/C22H40O4/c1-3-5-7-9-10-11-12-14-16-18-22(25)26-20(19-21(23)24)17-15-13-8-6-4-2/h11-12,20H,3-10,13-19H2,1-2H3,(H,23,24)/b12-11-
SMILES (Click to copy)
CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CC(=O)O

References

Other Databases

PubChem CID
140421437
KEGG ID
HMDB ID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 416.40
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.72
Molar Refractivity 107.77