Structure Database (LMSD)

O O
Common Name
Butyl dodecanoate
Systematic Name
butyl dodecanoate
Synonyms
LM ID
LMFA07010793
Formula
C16H32O2
Exact Mass
Calculate m/z
256.24023
Sum Composition
SFE 16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NDKYEUQMPZIGFN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3
SMILES (Click to copy)
CCCCOC(CCCCCCCCCCC)=O

References

Other Databases

HMDB ID
HMDB0032065
CHEBI ID
174365
PubChem CID
61015

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 300.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.54
Molar Refractivity 78.20

Admin

Created at
-
Updated at
6th Jun 2022