Structure database (LMSD)

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LM IDLMPR0103060014
Common Name(R)-β-bisabolene
Systematic Name(1R)-bisabola-4,7(11),10(15)-triene (4R)-1-methyl-4-(5-methyl-1-methylenehex-4-
en-1-yl)cyclohexene
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 CID68128
CHEBI ID49266
InChIKeyXZRVRYFILCSYSP-HNNXBMFYSA-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,4-5,7,9-11H2,1-
3H3/t15-/m0/s1
SMILESC1(CC[C@]([H])(CC=1)C(=C)CC/C=C(/C)\C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings1Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
247.78Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP5.04Molar
Refractivity
68.90