Summary

IMPPAT Phytochemical identifier: IMPHY016985

Phytochemical name: 2-Methylbicyclo[3.1.1]hept-2-ene

Synonymous chemical names:
bicyclo(3.1.1)hept-2-ene,2-methyl

External chemical identifiers:
CID:11309487, ZINC:ZINC000095914404

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Chemical structure information

SMILES:
CC1=CCC2CC1C2

InChI:
InChI=1S/C8H12/c1-6-2-3-7-4-8(6)5-7/h2,7-8H,3-5H2,1H3

InChIKey:
QCUHBQNMDIALCC-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6C4

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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 Classifier Superclass: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.031

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Chemical structure download