Structure Database (LMSD)

Common Name
3E-octen-2-one
Systematic Name
3E-octen-2-one
Synonyms
  • (E)-3-Octen-2-one
LM ID
LMFA12000009
Status
Active
Exact Mass
Calculate m/z
126.104465
Formula



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)
ZCFOBLITZWHNNC-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
SMILES (Click to copy)
CC(=O)/C=C/CCCC

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 150.47
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.32
Molar Refractivity 39.35

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Created at
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Updated at
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