Structure Database (LMSD)

H O O O OH
Common Name
9,12-dioxo-dodecanoic acid
Systematic Name
9,12-dioxo-dodecanoic acid
Synonyms
LM ID
LMFA01060092
Formula
C12H20O4
Exact Mass
Calculate m/z
228.13616
Sum Composition
FA 12:2;O2
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)
DRCRMCBLQUKXIB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h10H,1-9H2,(H,15,16)
SMILES (Click to copy)
C(CCCCCCCC(=O)CCC([H])=O)(=O)O

References

Other Databases

LIPIDAT ID
3195
CHEBI ID
165438
PubChem CID
5312888

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 243.40
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 2.35
Molar Refractivity 60.26

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Created at
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Updated at
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