Structure Database (LMSD)

Common Name
4-propionyl butyric acid
Systematic Name
5-oxo-heptanoic acid
Synonyms
LM ID
LMFA01060014
Status
Active
Exact Mass
Calculate m/z
144.078645
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)
PHADZMIQVBXNAW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O3/c1-2-6(8)4-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
SMILES (Click to copy)
C(=O)(CC)CCCC(=O)O

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 150.75
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.22
Molar Refractivity 36.78

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Created at
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Updated at
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