Structure Database (LMSD)

Common Name
Octadecyl acetate
Systematic Name
Octadecyl acetate
Synonyms
LM ID
LMFA07010398
Formula
C20H40O2
Exact Mass
Calculate m/z
312.30283
Sum Composition
SFE 20:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase

String Representations

InChiKey (Click to copy)
OIZXRZCQJDXPFO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3
SMILES (Click to copy)
O(C(=O)C)CCCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
179720
PubChem CID
69968

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 369.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.10
Molar Refractivity 96.67

Admin

Created at
-
Updated at
6th Jun 2022