Summary

IMPPAT Phytochemical identifier: IMPHY000607

Phytochemical name: Pentylbenzene

Synonymous chemical names:
1-phenylpentane, pentylbenzene

External chemical identifiers:
CID:10864, ZINC:ZINC000001699444, FDASRS:5409M6Z67M, SureChEMBL:SCHEMBL35869, MolPort-001-762-349

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Chemical structure information

SMILES:
CCCCCc1ccccc1

InChI:
InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3

InChIKey:
PWATWSYOIIXYMA-UHFFFAOYSA-N

DeepSMILES:
CCCCCcccccc6

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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-Likeness score: 0.031

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Chemical structure download