Summary

IMPPAT Phytochemical identifier: IMPHY016140

Phytochemical name: 1-(3-Methylbutyl)-2,3,5-trimethylbenzene

Synonymous chemical names:
1-isopentyl-2,3,5-trimethylbenzene

External chemical identifiers:
CID:584289

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Chemical structure information

SMILES:
CC(CCc1cc(C)cc(c1C)C)C

InChI:
InChI=1S/C14H22/c1-10(2)6-7-14-9-11(3)8-12(4)13(14)5/h8-10H,6-7H2,1-5H3

InChIKey:
DJVPGVSCTKOSIK-UHFFFAOYSA-N

DeepSMILES:
CCCCcccC)ccc6C))C))))))))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

NP Classifier Biosynthetic pathway: Terpenoids

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Chemical structure download