Summary

IMPPAT Phytochemical identifier: IMPHY013975

Phytochemical name: (2-Methylprop-1-enyl)-cyclohexa-1,3-diene

Synonymous chemical names:
2-(2-methyl-1-propenyl)-1,5-cyclohexadiene

External chemical identifiers:
CID:523863

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Chemical structure information

SMILES:
CC(=CC1=CC=CCC1)C

InChI:
InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-4,6,8H,5,7H2,1-2H3

InChIKey:
UNCYNOVPSNFAMD-UHFFFAOYSA-N

DeepSMILES:
CC=CC=CC=CCC6)))))))C

Functional groups:
CC(C)=CC1=CC=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

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: Meroterpenoids

NP-Likeness score: 1.996

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Chemical structure download