Summary

IMPPAT Phytochemical identifier: IMPHY016145

Phytochemical name: 1-Methyl-4-(1-methylpropyl)-benzene

Synonymous chemical names:
1-methyl-4-(1-methylpropyl)-benzene

External chemical identifiers:
CID:519195, ChEBI:88583, SureChEMBL:SCHEMBL190310

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Chemical structure information

SMILES:
CCC(c1ccc(cc1)C)C

InChI:
InChI=1S/C11H16/c1-4-10(3)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3

InChIKey:
LWCFXYMSEGQWNB-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: -0.745

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Chemical structure download