Summary

IMPPAT Phytochemical identifier: IMPHY009849

Phytochemical name: Anisole, p-pentyl-

Synonymous chemical names:
p-pentyl anisole, p-pentylanisole

External chemical identifiers:
CID:578566, ZINC:ZINC000026893356, SureChEMBL:SCHEMBL581719

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Chemical structure information

SMILES:
CCCCCc1ccc(cc1)OC

InChI:
InChI=1S/C12H18O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11/h7-10H,3-6H2,1-2H3

InChIKey:
GLWHNBIQKCPVTP-UHFFFAOYSA-N

DeepSMILES:
CCCCCcccccc6))OC

Functional groups:
cOC

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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: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 0.024

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Chemical structure download