Summary

IMPPAT Phytochemical identifier: IMPHY007571

Phytochemical name: Butyl 3-(3,4-dihydroxyphenyl)acrylate

Synonymous chemical names:
butyl caffeate

External chemical identifiers:
CID:9991705, ChEMBL:CHEMBL29489, ZINC:ZINC000028766467, SureChEMBL:SCHEMBL1879822

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Chemical structure information

SMILES:
CCCCOC(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3/b7-5+

InChIKey:
DBBCBZIFZYILRL-FNORWQNLSA-N

DeepSMILES:
CCCCOC=O)/C=C/cccccc6)O))O

Functional groups:
c/C=C/C(=O)OC, cO

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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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.848

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Chemical structure download