Structure database (LMSD)

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LM IDLMPR0103060011
Common Name(S,Z)-α-bisabolene
Systematic Name(1S,9Z)-bisabola-4,7(11),9-triene (4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-
1-methylcyclohexene
Synonyms-
Exact Mass
204.1878 (neutral)    Calculate m/z:
FormulaC15H24
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Bisabolane sesquiterpenoids [PR010306]
PubChem CID24798702
CHEBI ID49246
InChIKeyYHBUQBJHSRGZNF-XIEDVDOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/
b14-7-/t15-/m1/s1
SMILESC1(CC[C@@]([H])(CC=1)/C(/C)=C\C/C=C(/C)\C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings1Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
247.78Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP5.04Molar
Refractivity
68.90