Summary

IMPPAT Phytochemical identifier: IMPHY016526

Phytochemical name: Methyl 2,6-dimethoxybenzoate

Synonymous chemical names:
benzoic acid 2,6-dimethoxy-methyl ester

External chemical identifiers:
CID:137419, ChEMBL:CHEMBL2252254, ZINC:ZINC000000401416, SureChEMBL:SCHEMBL2095636, MolPort-003-934-000

---

Chemical structure information

SMILES:
COC(=O)c1c(OC)cccc1OC

InChI:
InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3

InChIKey:
XLXVNKPXOIYLLE-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccOC))cccc6OC

Functional groups:
cC(=O)OC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: -0.102

---

Chemical structure download