Structure Database (LMSD)

Common Name
5-(1-oxopropan-2-yl)isolongifol-5-ene
Systematic Name
2-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propanal
Synonyms
  • 2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propanal
LM ID
LMPR0103500011
Status
Active
Exact Mass
Calculate m/z
260.214015
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)
UZEYTOTWRRZDNB-UAGUUWOPSA-N
InChi (Click to copy)
InChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1
SMILES (Click to copy)
C1C[C@]23C[C@H]1C(C)(C)C2=C(C(C)C=O)CCC3(C)C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 286.39
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.76
Molar Refractivity 78.82

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Created at
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Updated at
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