Summary

IMPPAT Phytochemical identifier: IMPHY014520

Phytochemical name: 2-Methyl-2-butenyl caffeate

Synonymous chemical names:
2-methyl-2-butenyl caffeate

External chemical identifiers:
CID:92015261

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Chemical structure information

SMILES:
CC=C(COC(=O)/C=C/c1ccc(c(c1)O)O)C

InChI:
InChI=1S/C14H16O4/c1-3-10(2)9-18-14(17)7-5-11-4-6-12(15)13(16)8-11/h3-8,15-16H,9H2,1-2H3/b7-5+,10-3?

InChIKey:
JQOPZEVLBYDIEB-HTQCCNPISA-N

DeepSMILES:
CC=CCOC=O)/C=C/cccccc6)O))O))))))))))C

Functional groups:
CC=C(C)C, 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: 1.284

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Chemical structure download