Structure database (LMSD)

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LM IDLMFA01090040
Common Name3-iodo-octadecanoic acid
Systematic Name3-iodo-octadecanoic acid
SynonymsOctadecanoic acid, 3-iodo-; 3-Iodostearic acid
Exact Mass
410.1682 (neutral)    Calculate m/z:
FormulaC18H35IO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesOctadecanoids[FA02]
LIPIDAT ID5023
PubChem CID5312959
InChIKeyDJFRHANNURBCFM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H35IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17H,2-16H2,1H3,(H,20,21)
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SMILES
C(CC(I)CCCCCCCCCCCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
360.18Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.03Molar
Refractivity
100.88