Structure Database (LMSD)

Common Name
icosane-1,3-diol
Systematic Name
icosane-1,3-diol
Synonyms
LM ID
LMFA05000667
Formula
C20H42O2
Exact Mass
Calculate m/z
314.31848
Sum Composition
FOH 20:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

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

CHEBI ID
52344
PubChem CID
25229601

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

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Created at
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Updated at
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