Structure Database (LMSD)

I O OH
Common Name
3-iodo-octadecanoic acid
Systematic Name
3-iodo-octadecanoic acid
Synonyms
  • Octadecanoic acid, 3-iodo-
  • 3-Iodostearic acid
LM ID
LMFA01090040
Formula
C18H35IO2
Exact Mass
Calculate m/z
410.168182
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
DJFRHANNURBCFM-UHFFFAOYSA-N
InChi (Click to copy)
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)
SMILES (Click to copy)
C(CC(I)CCCCCCCCCCCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
5023
CHEBI ID
169251
PubChem CID
5312959

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 360.18
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.03
Molar Refractivity 100.88

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Updated at
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