Structure Database (LMSD)

Systematic Name
Tridecanenitrile
Synonyms
LM ID
LMFA09000004
Formula
C13H25N
Exact Mass
Calculate m/z
195.198699
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudomonas veronii (#76761)
Gammaproteobacteria (#1236)
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)
WKJHMKQSIBMURP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-12H2,1H3
SMILES (Click to copy)
C(CCCCCCCCCCCC)#N

Other Databases

PubChem CID
12390

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 239.18
Topological Polar Surface Area 23.79
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.82
Molar Refractivity 62.07

Admin

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