Summary

IMPPAT Phytochemical identifier: IMPHY015883

Phytochemical name: Pentamethylbenzene

Synonymous chemical names:
pentamethylbenzene

External chemical identifiers:
CID:12784, ChEBI:38998, ZINC:ZINC000001577075, FDASRS:H6JLD3AI98, SureChEMBL:SCHEMBL120101, MolPort-001-779-964

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Chemical structure information

SMILES:
Cc1cc(C)c(c(c1C)C)C

InChI:
InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

InChIKey:
BEZDDPMMPIDMGJ-UHFFFAOYSA-N

DeepSMILES:
CcccC)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: Shikimates and Phenylpropanoids

NP-Likeness score: -0.511

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Chemical structure download