Structure Database (LMSD)

Common Name
6-propionyl n-caproic acid
Systematic Name
7-oxo-nonanoic acid
Synonyms
LM ID
LMFA01060026
Status
Active
Exact Mass
Calculate m/z
172.109945
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)
BMDUEIZQNLDNCI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O3/c1-2-8(10)6-4-3-5-7-9(11)12/h2-7H2,1H3,(H,11,12)
SMILES (Click to copy)
C(CC(=O)CC)CCCC(=O)O

References

Other Databases

LIPIDBANK ID
PubChem CID

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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Updated at
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