Summary

IMPPAT Phytochemical identifier: IMPHY017783

Phytochemical name: 2,4-Thujadiene

Synonymous chemical names:
thuja-2,4-diene

External chemical identifiers:
CID:85582292, SureChEMBL:SCHEMBL14686427

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Chemical structure information

SMILES:
CC1=C2CC2(C=C1)C(C)C

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

InChIKey:
ZIHBFCOMWAZDMQ-UHFFFAOYSA-N

DeepSMILES:
CC=CCC3C=C6))CC)C

Functional groups:
CC1=C2CC2C=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2=C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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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: 1.91

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Chemical structure download