Summary

IMPPAT Phytochemical identifier: IMPHY017742

Phytochemical name: 1,3,5,5-Tetramethyl-1,3-cyclohexadiene

Synonymous chemical names:
1,3-cyclohexadiene,1,3,5,5-tetramethyl

External chemical identifiers:
CID:78453, ZINC:ZINC000071795048, FDASRS:LW73Z302UP, SureChEMBL:SCHEMBL2322583

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Chemical structure information

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

InChI:
InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3

InChIKey:
SZHAWDAGEJWQJK-UHFFFAOYSA-N

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

Functional groups:
CC1=CCCC(C)=C1

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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: Monoterpenoids

NP-Likeness score: 1.541

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Chemical structure download