Structure database (LMSD)

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LM IDLMPR0102120038
Common Name(-)-α-thujene
Systematic Name(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene (1R,5S)-thuj-2-ene
Synonyms(1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene
Exact Mass
136.1252 (neutral)    Calculate m/z:
FormulaC10H16
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Bicyclic monoterpenoids [PR010212]
PubChem CID637518
CHEBI ID50033
InChIKeyKQAZVFVOEIRWHN-NXEZZACHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1
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SMILES
C1C=C([C@@]2([H])C[C@@]12C(C)C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
154.20Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP3.00Molar
Refractivity
43.75