Structure Database (LMSD)

O O
Common Name
WE 8:0/7:0
Systematic Name
octyl heptanoate
Synonyms
  • WE(8:0/7:0)
LM ID
LMFA07010981
Formula
C15H30O2
Exact Mass
Calculate m/z
242.22458
Sum Composition
WE 15:0
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]

String Representations

InChiKey (Click to copy)
XAZROQGRFWCMBU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H30O2/c1-3-5-7-9-10-12-14-17-15(16)13-11-8-6-4-2/h3-14H2,1-2H3
SMILES (Click to copy)
O(CCCCCCCC)C(CCCCCC)=O

References

Other Databases

HMDB ID
HMDB0036220
CHEBI ID
172100
PubChem CID
521326

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 283.00
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.15
Molar Refractivity 73.58

Admin

Created at
-
Updated at
7th Jul 2023