Summary

IMPPAT Phytochemical identifier: IMPHY015655

Phytochemical name: Ethyl 2,3-dimethoxybenzoate

Synonymous chemical names:
ethyl 2,3-dimcthoxybenzoate

External chemical identifiers:
CID:13509826, ZINC:ZINC000034077576, SureChEMBL:SCHEMBL7688461, MolPort-009-520-421

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Chemical structure information

SMILES:
CCOC(=O)c1cccc(c1OC)OC

InChI:
InChI=1S/C11H14O4/c1-4-15-11(12)8-6-5-7-9(13-2)10(8)14-3/h5-7H,4H2,1-3H3

InChIKey:
MMIYZAMZODWWEB-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccccc6OC)))OC

Functional groups:
cC(=O)OC, 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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.424

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Chemical structure download