Summary

IMPPAT Phytochemical identifier: IMPHY009886

Phytochemical name: 4-(1-Butenyl)-1,2-dimethoxybenzene

Synonymous chemical names:
(e)-1-(3', 4'-dimethoxyphenyl)-but-1-ene

External chemical identifiers:
CID:11830275, ZINC:ZINC000013380191, SureChEMBL:SCHEMBL4088341

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Chemical structure information

SMILES:
CC/C=C/c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C12H16O2/c1-4-5-6-10-7-8-11(13-2)12(9-10)14-3/h5-9H,4H2,1-3H3/b6-5+

InChIKey:
BONZIDALUXBFRW-AATRIKPKSA-N

DeepSMILES:
CC/C=C/cccccc6)OC)))OC

Functional groups:
c/C=C/C, 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: Benzene and substituted derivatives

ClassyFire Subclass: Methoxybenzenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.586

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Chemical structure download