Structure Database (LMSD)

Systematic Name
3E-tridecenenitrile
Synonyms
LM ID
LMFA09000017
Formula
C13H23N
Exact Mass
Calculate m/z
193.183049
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty nitriles [FA09]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Micromonospora echinospora (#1877)
Actinomycetes (#1760)
Long-Chain Alkyl Cyanides: Unprecedented Volatile Compounds Released by Pseudomonas and Micromonospora Bacteria.,
Angew Chem Int Ed Engl, 2017
Pubmed ID: 28276609

String Representations

InChiKey (Click to copy)
VKWHHXRPUBTXCX-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C13H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h10-11H,2-9,12H2,1H3/b11-10+
SMILES (Click to copy)
C(C/C=C/CCCCCCCCC)#N

Other Databases

PubChem CID
18475358

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 236.54
Topological Polar Surface Area 23.79
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.60
Molar Refractivity 61.98

Admin

Created at
12th May 2021
Updated at
13th May 2021