Structure Database (LMSD)
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
3D model of 3-iodo-octadecanoic 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)
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
Other Databases
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
Admin
Created at
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Updated at
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