Structure Database (LMSD)

O
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
Formula
C18H28O
Exact Mass
Calculate m/z
260.214015
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Longifolane sesquiterpenoids [PR010350]

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
48329
PubChem CID
24755571

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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