Summary

IMPPAT Phytochemical identifier: IMPHY009902

Phytochemical name: 4-(3,4-Dimethoxyphenyl)but-3-en-1-ol

Synonymous chemical names:
2-(3, 4-dimethoxystyryl)ethanol, ethanol, 2-(3,4-dimethoxystyryl)

External chemical identifiers:
CID:129668, SureChEMBL:SCHEMBL4092723

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Chemical structure information

SMILES:
OCCC=Cc1ccc(c(c1)OC)OC

InChI:
InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3

InChIKey:
HJXARZMWFOEQTO-UHFFFAOYSA-N

DeepSMILES:
OCCC=Ccccccc6)OC)))OC

Functional groups:
CO, cC=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: 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: 0.989

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Chemical structure download