Structure Database (LMSD)

OH O O
Common Name
3-capryl propionic acid
Systematic Name
4-oxo-undecanoic acid
Synonyms
LM ID
LMFA01060035
Formula
C11H20O3
Exact Mass
Calculate m/z
200.141245
Sum Composition
FA 11:1;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)
KBWRWCSRYCKEOR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14)
SMILES (Click to copy)
C(CCCCCC)C(=O)CCC(=O)O

References

Other Databases

CHEBI ID
180328
LIPIDBANK ID
DFA0419
PubChem CID
5282985

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 219.95
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.78
Molar Refractivity 55.25

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Created at
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Updated at
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