Structure Database (LMSD)

Common Name
Anteisononanoic acid
Systematic Name
6-methyl-octanoic acid
Synonyms
  • Isopelargonic acid
  • 6-methyl caprylic acid
LM ID
LMFA01020002
Status
Active
Exact Mass
Calculate m/z
158.13068
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
LIPIDBANK ID
DFA0227
PubChem CID
PlantFA ID

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

Admin

Created at
-
Updated at
-