Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018302

Phytochemical name: 1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene

Synonymous chemical names:
1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene

External chemical identifiers:
CID:CID_576719

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Chemical structure information

SMILES:
C=CC1=CC2C(C1(C)CC2)(C)C

InChI:
InChI=1S/C12H18/c1-5-9-8-10-6-7-12(9,4)11(10,2)3/h5,8,10H,1,6-7H2,2-4H3

InChIKey:
DNDLHRMVKMCSOS-UHFFFAOYSA-N

DeepSMILES:
C=CC=CCCC5C)CC5)))C)C

Functional groups:
C=CC(=CC)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC1C2

Scaffold Graph/Node level:
C1CC2CCC1C2

Scaffold Graph level:
C1CC2CCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.844

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Chemical structure download