Structure Database (LMSD)

OH O O H
Common Name
12-oxo-dodecanoic acid
Systematic Name
12-oxo-dodecanoic acid
Synonyms
LM ID
LMFA01060089
Formula
C12H22O3
Exact Mass
Calculate m/z
214.156895
Sum Composition
FA 12:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
KGEACANGAYABKT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)
SMILES (Click to copy)
C(CCCCCCCCCCC([H])=O)(=O)O

References

Other Databases

LIPIDAT ID
5968
CHEBI ID
144066
PubChem CID
77563

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 237.25
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.17
Molar Refractivity 59.87

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Created at
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Updated at
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