Structure Database (LMSD)

H
Common Name
(+)-alpha-thujene
Systematic Name
(1S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene (1S,5R)-thuj-2-ene
Synonyms
  • (1S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene
LM ID
LMPR0102120037
Formula
C10H16
Exact Mass
Calculate m/z
136.1252
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Bicyclic monoterpenoids [PR010212]

String Representations

InChiKey (Click to copy)
KQAZVFVOEIRWHN-UWVGGRQHSA-N
InChi (Click to copy)
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1
SMILES (Click to copy)
C1C=C([C@]2([H])C[C@]12C(C)C)C

References

Other Databases

CHEBI ID
50032
PubChem CID
12444324

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 154.20
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.00
Molar Refractivity 43.75

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Updated at
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