Structure Database (LMSD)

Common Name
Hexadecan-2-one
Systematic Name
Hexadecan-2-one
Synonyms
LM ID
LMFA12000187
Formula
C16H32O
Exact Mass
Calculate m/z
240.245315
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
XCXKZBWAKKPFCJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
SMILES (Click to copy)
CC(=O)CCCCCCCCCCCCCC

Other Databases

HMDB ID
HMDB0031052
CHEBI ID
179359
PubChem CID
29251

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 291.51
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.67
Molar Refractivity 76.38

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Created at
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Updated at
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