Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003197

Phytochemical name: 1-Pentylcyclohexa-1,3-diene

Synonymous chemical names:
pentylcyclohexadiene, Pentylcyclohexadiene

External chemical identifiers:
CID:CID_20453786, SureChEMBL:SCHEMBL14943805

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Chemical structure information

SMILES:
CCCCCC1=CC=CCC1

InChI:
InChI=1S/C11H18/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6,9H,2-3,5,7-8,10H2,1H3

InChIKey:
TWGRYUWSJLSKAL-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=CC=CCC6

Functional groups:
CC1=CC=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP-Likeness score: 1.685

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Chemical structure download