Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103410006
Common Nameguaiazulene (W)
Systematic Name1,4-dimethyl-7-(propan-2-yl)azulene
Synonyms1,4-Dimethyl-7-isopropylazulene; 1,4-dimethyl-7-(1-methylethyl)azulene; 3,8-
dimethyl-5-(2-propyl)azulene; 7-isopropyl-1,4-dimethylazulene; Guaiazulene
Exact Mass
198.1409 (neutral)    Calculate m/z:
FormulaC15H18
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Guaiane sesquiterpenoids [PR010341]
PubChem Compound ID (CID)3515
KEGG IDC09675
CHEBI ID5550
InChIKeyFWKQNCXZGNBPFD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
SMILESCc1:c:c:c2-c:1:c:c(:c:c:c:2C)C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings2Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
208.34Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.58Molar
Refractivity
67.51    
logo LIPID MAPS is funded by a Wellcome Trust.