Summary

IMPPAT Phytochemical identifier: IMPHY002967

Phytochemical name: 4-(3-Methylbut-2-enoxy)benzoic acid

Synonymous chemical names:
valencic acid

External chemical identifiers:
CID:267137, ChEMBL:CHEMBL376892, ZINC:ZINC000001691962, SureChEMBL:SCHEMBL3316632

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Chemical structure information

SMILES:
CC(=CCOc1ccc(cc1)C(=O)O)C

InChI:
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)

InChIKey:
KLZJDQVTNOMAKU-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccccc6))C=O)O)))))))))C

Functional groups:
CC=C(C)C, 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: 0.58

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Chemical structure download