Summary

IMPPAT Phytochemical identifier: IMPHY016215

Phytochemical name: Benzene, 2-(1,3-butadienyl)-1,3,5-trimethyl-

Synonymous chemical names:
2-(1,3-butadienyl)-1,3,5-trimethylbenzene

External chemical identifiers:
CID:593890

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Chemical structure information

SMILES:
C=CC=Cc1c(C)cc(cc1C)C

InChI:
InChI=1S/C13H16/c1-5-6-7-13-11(3)8-10(2)9-12(13)4/h5-9H,1H2,2-4H3

InChIKey:
YOPHSFAXJIMOIN-UHFFFAOYSA-N

DeepSMILES:
C=CC=CccC)cccc6C)))C

Functional groups:
cC=CC=C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Styrenes

NP-Likeness score: 0.617

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Chemical structure download