Structure Database (LMSD)

Common Name
Lauronitrile
Systematic Name
Dodecanenitrile
Synonyms
LM ID
LMFA09000003
Formula
C12H23N
Exact Mass
Calculate m/z
181.183049
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
VXCUURYYWGCLIH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
SMILES (Click to copy)
C(CCCCCCCCCCC)#N

Other Databases

CHEBI ID
189391
PubChem CID
17092

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 221.88
Topological Polar Surface Area 23.79
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.43
Molar Refractivity 57.46

Admin

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