Structure Database (LMSD)

Common Name
3S,11S-Dimethylnonacosan-2-one
Systematic Name
3S,11S-Dimethylnonacosan-2-one
Synonyms
LM ID
LMFA12000232
Formula
C31H62O
Exact Mass
Calculate m/z
450.480065
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
GQJLFAGGBJJGDA-KYJUHHDHSA-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/t29-,30-/m0/s1
SMILES (Click to copy)
CC(=O)[C@@H](C)CCCCCCC[C@@H](C)CCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
14211089

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
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Updated at
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