Structure database (LMSD)

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LM IDLMFA01070025
Common Name3-Acetoxystearic acid
Systematic Name3-Acetoxy-octadecanoic acid
Synonyms-
Exact Mass
342.2770 (neutral)    Calculate m/z:
FormulaC20H38O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
PubChem CID13573293
PlantFA ID10500
InChIKeyFCQLMPOGKXZXOP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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)
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SMILES
C(CC(OC(=O)C)CCCCCCCCCCCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
384.44Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP6.16Molar
Refractivity
98.63