Summary

IMPPAT Phytochemical identifier: IMPHY017511

Phytochemical name: 3,7,7-Trimethylcyclohepta-1,3,5-triene

Synonymous chemical names:
3,7,7-trimethyl-1,3,5-cycloheptatriene

External chemical identifiers:
CID:576718, SureChEMBL:SCHEMBL1292879

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Chemical structure information

SMILES:
CC1=CC=CC(C=C1)(C)C

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

InChIKey:
VOURXYUVXXLJMD-UHFFFAOYSA-N

DeepSMILES:
CC=CC=CCC=C7))C)C

Functional groups:
CC1=CC=CCC=C1

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCCCCC1

Scaffold Graph level:
C1CCCCCC1

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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: Monocyclic monoterpenoids

NP-Likeness score: 2.786

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Chemical structure download