Structure Database (LMSD)
Common Name
3-Acetoxystearic acid
Systematic Name
3-Acetoxy-octadecanoic acid
Synonyms
LM ID
LMFA01070025
Formula
Exact Mass
Calculate m/z
342.27701
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 3-Acetoxystearic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FCQLMPOGKXZXOP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-20(22)23)24-18(2)21/h19H,3-17H2,1-2H3,(H,22,23)
SMILES (Click to copy)
C(CC(OC(=O)C)CCCCCCCCCCCCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
384.44
Topological Polar Surface Area
63.6
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
6.16
Molar Refractivity
98.63
Admin
Created at
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Updated at
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