Structure Database (LMSD)

O O
Common Name
5-Octenyl propanoate
Systematic Name
(5Z)-oct-5-en-1-yl propanoate
Synonyms
LM ID
LMFA07010767
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
WE 11:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
LWYSNOFRZXMWJC-WAYWQWQTSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5-
SMILES (Click to copy)
O(C(=O)CC)CCCC/C=C\CC

References

Other Databases

HMDB ID
HMDB0038906
CHEBI ID
172056
PubChem CID
11041412

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 211.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.36
Molar Refractivity 55.02

Admin

Created at
-
Updated at
-