In-Silico Structure Database (LMISSD)

O OH O O
Common Name
FAHFA 12:0/3O(FA 12:0)
Systematic Name
3-dodecanoyloxy-dodecanoic acid
LM ID
LMFA07090141
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
398.339610
Formula
C24H46O4
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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)
BABYYHJKPYTSCW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H46O4/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/h22H,3-21H2,1-2H3,(H,25,26)
SMILES (Click to copy)
CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O

References

Other Databases

PubChem CID
191143
KEGG ID
HMDB ID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 453.64
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.72
Molar Refractivity 117.10