Structure Database (LMSD)

Common Name
dehydroabietadienal
Systematic Name
abieta-8,11,13-trien-18-al
Synonyms
  • Dehydroabietal
  • Dehydroabietic aldehyde
  • Dehydroabietinal
LM ID
LMPR0104050011
Status
Active
Exact Mass
Calculate m/z
284.214015
Formula


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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)
YCLCHPWRGSDZKL-SLFFLAALSA-N
InChi (Click to copy)
InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CCC3=C2C=CC(C(C)C)=C3)[C@@](C=O)(C)CC1

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 304.81
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.02
Molar Refractivity 87.72

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Created at
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Updated at
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