Structure Database (LMSD)

OH O OH
Common Name
2-hydroxy pelargonic acid
Systematic Name
2-hydroxy-nonanoic acid
Synonyms
LM ID
LMFA01050024
Formula
C9H18O3
Exact Mass
Calculate m/z
174.125595
Sum Composition
FA 9:0;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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
BTJFTHOOADNOOS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
SMILES (Click to copy)
C(CCCCCC)C(O)C(=O)O

References

Other Databases

CHEBI ID
73753
LIPIDBANK ID
DFA0290
PubChem CID
5282897

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 187.99
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.08
Molar Refractivity 47.53

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Created at
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Updated at
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