Summary

IMPPAT Phytochemical identifier: IMPHY015645

Phytochemical name: Methyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)benzoate

Synonymous chemical names:
(e)-methyl 4-(3-methoxy-3-oxoprop-1-enyl)benzoate

External chemical identifiers:
CID:5375161, ZINC:ZINC000033846648, SureChEMBL:SCHEMBL11332365, MolPort-027-637-542

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Chemical structure information

SMILES:
COC(=O)/C=C/c1ccc(cc1)C(=O)OC

InChI:
InChI=1S/C12H12O4/c1-15-11(13)8-5-9-3-6-10(7-4-9)12(14)16-2/h3-8H,1-2H3/b8-5+

InChIKey:
OHHRWWCYKPUJOW-VMPITWQZSA-N

DeepSMILES:
COC=O)/C=C/cccccc6))C=O)OC

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

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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: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.249

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Chemical structure download