Structure Database (LMSD)

Common Name
3S,11S-Dimethylheptacosan-2-one
Systematic Name
3S,11S-Dimethylheptacosan-2-one
Synonyms
LM ID
LMFA12000223
Formula
C29H58O
Exact Mass
Calculate m/z
422.448765
Status
Curated
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)
USIUQTWXNFDIOS-NSOVKSMOSA-N
InChi (Click to copy)
InChI=1S/C29H58O/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27(2)25-22-19-17-20-23-26-28(3)29(4)30/h27-28H,5-26H2,1-4H3/t27-,28-/m0/s1
SMILES (Click to copy)
CC(=O)[C@@H](C)CCCCCCC[C@@H](C)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
11122707

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 516.41
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 10.45
Molar Refractivity 136.26

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Created at
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Updated at
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