Structure database (LMSD)

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LM IDLMPR0103500011
Common Name5-(1-oxopropan-2-yl)isolongifol-5-ene
Systematic Name2-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propanal
Synonyms2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propanal
Exact Mass
260.2140 (neutral)    Calculate m/z:
FormulaC18H28O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Longifolane sesquiterpenoids [PR010350]
PubChem CID24755571
CHEBI ID48329
InChIKeyUZEYTOTWRRZDNB-UAGUUWOPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-1
3H,6-10H2,1-5H3/t12?,13-,18-/m0/s1
SMILESC1C[C@]23C[C@H]1C(C)(C)C2=C(C(C)C=O)CCC3(C)C
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
286.39Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP4.76Molar
Refractivity
78.82