Structure Database (LMSD)

Common Name
Cornudentanone
Systematic Name
1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl acetate
Synonyms
  • AC1L9DBE
  • C10320
LM ID
LMFA07010822
Status
Active
Exact Mass
Calculate m/z
378.240625
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)
JIUGZSYPFREDLG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3
SMILES (Click to copy)
O(C(C)=O)C(CC1=CC(C=C(C1=O)OC)=O)CCCCCCCCCCC

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 407.55
Topological Polar Surface Area 69.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.12
Molar Refractivity 105.72

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Created at
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Updated at
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