Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000216

Phytochemical name: (1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene

Synonymous chemical names:
thujene,alpha, origanene, alpha-thujene, thujene, alpha, Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-, α-thujene*, alpha thujene, alpha-Thujene, αlpha-thujene, α -thujene, α- thujene, α-thujene, athujene

External chemical identifiers:
CID:CID_6451618, CID:CID_17868, SureChEMBL:SCHEMBL3452067

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Chemical structure information

SMILES:
CC1=CCC2([C@@H]1C2)C(C)C

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

InChIKey:
KQAZVFVOEIRWHN-YHMJZVADSA-N

DeepSMILES:
CC=CCC[C@@H]5C3))CC)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 3.138

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Chemical structure download