Summary

IMPPAT Phytochemical identifier: IMPHY014010

Phytochemical name: Allyltetramethoxybenzene

Synonymous chemical names:
allyltetramethoxybenzene

External chemical identifiers:
CID:617233, ChEMBL:CHEMBL464585, ChEBI:70354, ZINC:ZINC000014764651, FDASRS:2444643WXK, SureChEMBL:SCHEMBL22501536, MolPort-001-784-807

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Chemical structure information

SMILES:
C=CCc1cc(OC)c(c(c1OC)OC)OC

InChI:
InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3

InChIKey:
HRAXJWRHSUTMCS-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOC))ccc6OC)))OC)))OC

Functional groups:
C=CC, 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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.597

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Chemical structure download