Structure Database (LMSD)

OH O O
Common Name
4-oxo capric acid
Systematic Name
4-oxo-decanoic acid
Synonyms
LM ID
LMFA01060029
Formula
C10H18O3
Exact Mass
Calculate m/z
186.125595
Sum Composition
FA 10:1;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)
SPUWOYCLMKSXKU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H18O3/c1-2-3-4-5-6-9(11)7-8-10(12)13/h2-8H2,1H3,(H,12,13)
SMILES (Click to copy)
C(CCCCC)C(=O)CCC(=O)O

References

Other Databases

CHEBI ID
180138
LIPIDBANK ID
DFA0413
PubChem CID
538647

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 202.65
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.39
Molar Refractivity 50.64

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Created at
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Updated at
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