Structure Database (LMSD)

OH O O
Common Name
n-butyrl n-valeric acid
Systematic Name
6-oxo-nonanoic acid
Synonyms
LM ID
LMFA01060025
Formula
C9H16O3
Exact Mass
Calculate m/z
172.109945
Sum Composition
FA 9:1;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)
NTQPWIWDPJRIPQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h2-7H2,1H3,(H,11,12)
SMILES (Click to copy)
C(C(=O)CCC)CCCC(=O)O

References

Other Databases

CHEBI ID
179516
LIPIDBANK ID
DFA0409
PubChem CID
5282981

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 185.35
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.00
Molar Refractivity 46.02

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Created at
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Updated at
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