Structure Database (LMSD)

Common Name
Butyl octadecanoate
Systematic Name
butyl octadecanoate
Synonyms
LM ID
LMFA07010795
Formula
C22H44O2
Exact Mass
Calculate m/z
340.33413
Sum Composition
SFE 22:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
ULBTUVJTXULMLP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
SMILES (Click to copy)
O(C(=O)CCCCCCCCCCCCCCCCC)CCCC

Other Databases

HMDB ID
HMDB0040290
CHEBI ID
85983
PubChem CID
31278

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 404.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.88
Molar Refractivity 105.90

Admin

Created at
-
Updated at
6th Jun 2022