In-Silico Structure Database (LMISSD)
Common Name
FAHFA 12:1(5Z)/3O(FA 12:0)
Systematic Name
3-(5Z-dodecenoyloxy)-dodecanoic acid
LM ID
LMFA07090129
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
396.323960
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]
String Representations
InChiKey (Click to copy)
CSUCHRVLSBFBCG-OWBHPGMISA-N
InChi (Click to copy)
InChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-13-10-8-6-4-2/h12,14,22H,3-11,13,15-21H2,1-2H3,(H,25,26)/b14-12-
SMILES (Click to copy)
CCCCCC/C=C\CCCC(=O)OC(CCCCCCCCC)CC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
21
Van der Waals Molecular Volume
451.00
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
7.50
Molar Refractivity
117.00