Structure Database (LMSD)

Common Name
WE 7:0/7:0
Systematic Name
heptyl heptanoate
Synonyms
  • WE(7:0/7:0)
LM ID
LMFA07010902
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
WE 14:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

String Representations

InChiKey (Click to copy)
QOIIBPAJVWFEPE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3
SMILES (Click to copy)
O(CCCCCCC)C(=O)CCCCCC

Other Databases

HMDB ID
HMDB0034461
CHEBI ID
179775
PubChem CID
69350

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 265.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.76
Molar Refractivity 68.97

Admin

Created at
-
Updated at
7th Jul 2023