Summary

IMPPAT Phytochemical identifier: IMPHY003115

Phytochemical name: 4,5-Dimethoxyphthalic acid

Synonymous chemical names:
di-me ether-4,5-dihydroxy-1,2-benzenedicarboxylic acid, m-hemipinic acid

External chemical identifiers:
CID:290988, ChEBI:174164, ZINC:ZINC000001570047, SureChEMBL:SCHEMBL1417516, MolPort-000-882-196

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Chemical structure information

SMILES:
COc1cc(C(=O)O)c(cc1OC)C(=O)O

InChI:
InChI=1S/C10H10O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)

InChIKey:
SKBDLRWFSRLIPP-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)O))ccc6OC))))C=O)O

Functional groups:
cC(=O)O, 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: 0.039

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Chemical structure download