Structure Database (LMSD)

Common Name
3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal
Systematic Name
3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal
Synonyms
LM ID
LMFA06000156
Status
Active
Exact Mass
Calculate m/z
234.125595
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)
PQXIJIXNDRFJBT-WWUHPALESA-N
InChi (Click to copy)
InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7+,11-9+,12-6+
SMILES (Click to copy)
C(/C=C(\C)/CC/C=C(\C)/C(=O)/C=C/C(=O)C)(=O)[H]

References

Comments
Pherobase

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 261.29
Topological Polar Surface Area 51.21
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.57
Molar Refractivity 67.64

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Created at
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Updated at
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