Structure Database (LMSD)

OH O
Common Name
Anteisononanoic acid
Systematic Name
6-methyl-octanoic acid
Synonyms
  • Isopelargonic acid
  • 6-methyl caprylic acid
LM ID
LMFA01020002
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
FA 9:0
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
GPOPHQSTNHUENT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
SMILES (Click to copy)
CCC(C)CCCCC(=O)O

References

Other Databases

CHEBI ID
165369
LIPIDBANK ID
DFA0227
PubChem CID
10447
PlantFA ID
10209

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.68
Molar Refractivity 45.56

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Created at
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Updated at
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