Structure database (LMSD)

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LM IDLMFA01090059
Common Name9,10-dichloro-octadecanoic acid
Systematic Name9,10-dichloro-octadecanoic acid
Synonyms18:0(9Cl,10Cl)
Exact Mass
352.1936 (neutral)    Calculate m/z:
FormulaC18H34Cl2O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesOctadecanoids[FA02]
PubChem CID119221
InChIKeyIOVDLGFDMIRNLE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H34Cl2O2/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h
16-17H,2-15H2,1H3,(H,21,22)
SMILESC(CCCCCCCC(Cl)C(Cl)CCCCCCCC)(=O)O
StatusActive
ReferencesNatural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
365.32Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.34Molar
Refractivity
98.25