Structure Database (LMSD)

Common Name
ethyl 3E-octenoate
Systematic Name
ethyl 3E-octenoate
Synonyms
  • WE(2:0/8:1(3E))
LM ID
LMFA07010522
Formula
C10H18O2
Exact Mass
Calculate m/z
170.13068
Sum Composition
SFE 10:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
BCMYNNIPTQUKAC-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+
SMILES (Click to copy)
O=C(C/C=C/CCCC)OCC

Other Databases

HMDB ID
HMDB0032275
CHEBI ID
180222
PubChem CID
5364397

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 193.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.97
Molar Refractivity 50.41

Admin

Created at
-
Updated at
6th Jun 2022