Summary

IMPPAT Phytochemical identifier: IMPHY016357

Phytochemical name: 1,2-Dimethyl-3-vinyl-1,4-cyclohexadiene

Synonymous chemical names:
3-ethenyl-1,2-dimethyl-1,4-cyclohexadiene

External chemical identifiers:
CID:576908

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Chemical structure information

SMILES:
C=CC1C=CCC(=C1C)C

InChI:
InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h4-5,7,10H,1,6H2,2-3H3

InChIKey:
XTEXHRDVSFQWLP-UHFFFAOYSA-N

DeepSMILES:
C=CCC=CCC=C6C))C

Functional groups:
C=CC, CC(C)=C(C)C, CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC=CC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Acyclic monoterpenoids

NP-Likeness score: 1.586

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Chemical structure download