Structure Database (LMSD)

Common Name
Dodecan-3-one
Systematic Name
Dodecan-3-one
Synonyms
LM ID
LMFA12000164
Formula
C12H24O
Exact Mass
Calculate m/z
184.182715
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

Classification

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

String Representations

InChiKey (Click to copy)
PERIHWAPLOBAJM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3
SMILES (Click to copy)
CCC(=O)CCCCCCCCC

Other Databases

PubChem CID
15229

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 222.31
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.11
Molar Refractivity 57.91

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Created at
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Updated at
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