Structure Database (LMSD)

O O
Common Name
3Z-Dodecenyl acetate
Systematic Name
3Z-Dodecenyl acetate
Synonyms
LM ID
LMFA07010242
Formula
C14H26O2
Exact Mass
Calculate m/z
226.19328
Sum Composition
SFE 14:1
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]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
NLVAHXQJCLXFGL-KHPPLWFESA-N
InChi (Click to copy)
InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h10-11H,3-9,12-13H2,1-2H3/b11-10-
SMILES (Click to copy)
O(C(=O)C)CC/C=C\CCCCCCCC

References

Comments
Pherobase

Other Databases

CHEBI ID
179334
PubChem CID
5352895

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 263.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.53
Molar Refractivity 68.87

Admin

Created at
-
Updated at
6th Jun 2022