Structure Database (LMSD)
Common Name
icosane-1,3-diol
Systematic Name
icosane-1,3-diol
Synonyms
LM ID
LMFA05000667
Formula
Exact Mass
Calculate m/z
314.31848
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of icosane-1,3-diol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
KBDJQCXWTFRFHA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h20-22H,2-19H2,1H3
SMILES (Click to copy)
C(O)CC(O)CCCCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
372.14
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
6.56
Molar Refractivity
98.26
Admin
Created at
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Updated at
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