Structure Database (LMSD)

OH O O
Common Name
7-keto-n-caprylic acid
Systematic Name
7-oxo-octanoic acid
Synonyms
LM ID
LMFA01060021
Formula
C8H14O3
Exact Mass
Calculate m/z
158.094295
Sum Composition
FA 8:1;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)
OSAHCBHKCKPJGI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
SMILES (Click to copy)
C(CC(=O)C)CCCC(=O)O

References

Other Databases

CHEBI ID
180339
LIPIDBANK ID
DFA0405
PubChem CID
26464

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 168.05
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.61
Molar Refractivity 41.40

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Created at
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Updated at
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