Structure Database (LMSD)

Common Name
3,11-Dimethylnonacosan-2-one
Systematic Name
3,11-Dimethylnonacosan-2-one
Synonyms
LM ID
LMFA12000235
Status
Active
Exact Mass
Calculate m/z
450.480065
Formula
C31H62O
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
GQJLFAGGBJJGDA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C31H62O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29(2)27-24-21-19-22-25-28-30(3)31(4)32/h29-30H,5-28H2,1-4H3
SMILES (Click to copy)
CC(=O)C(C)CCCCCCCC(C)CCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
205987

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 551.01
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 11.23
Molar Refractivity 145.49

Admin

Created at
-
Updated at
-