Structure Database (LMSD)

Common Name
Palmitonitrile
Systematic Name
Hexadecanenitrile
Synonyms
LM ID
LMFA09000007
Formula
C16H31N
Exact Mass
Calculate m/z
237.245649
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
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)
WGXGAUQEMYSVJM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCC)#N

Other Databases

PubChem CID
69424

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 291.08
Topological Polar Surface Area 23.79
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.99
Molar Refractivity 75.93

Admin

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