Structure Database (LMSD)

Common Name
Heptacosan-12-one
Systematic Name
Heptacosan-12-one
Synonyms
LM ID
LMFA12000231
Formula
C27H54O
Exact Mass
Calculate m/z
394.417465
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)
DODSCVAYARBHIX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H54O/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-27(28)25-23-21-19-17-12-10-8-6-4-2/h3-26H2,1-2H3
SMILES (Click to copy)
CCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
56936233

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 481.81
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 9.96
Molar Refractivity 127.16

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Created at
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Updated at
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