Structure Database (LMSD)
Common Name
Humulene
Systematic Name
Tetramethylcycloundeca-1E,4E,8E-triene
Synonyms
- alpha-caryophyllene
3D model of Humulene
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
FAMPSKZZVDUYOS-HRGUGZIWSA-N
InChi (Click to copy)
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
SMILES (Click to copy)
C1C(C)(C)CC=C(C)CCC=C(C)CC=1
References
Calculated Physicochemical Properties
Heavy Atoms
15
Rings
1
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
247.78
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
0
logP
5.04
Molar Refractivity
68.90
Admin
Created at
-
Updated at
19th Dec 2023