Summary

IMPPAT Phytochemical identifier: IMPHY014323

Phytochemical name: 2-Hydroxy-5-butoxyphenylacetic acid

Synonymous chemical names:
2-hydroxy-5-butoxyphenylacetic acid

External chemical identifiers:
CID:15108711, ZINC:ZINC000013339699

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Chemical structure information

SMILES:
CCCCOc1ccc(c(c1)CC(=O)O)O

InChI:
InChI=1S/C12H16O4/c1-2-3-6-16-10-4-5-11(13)9(7-10)8-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)

InChIKey:
TUTWQVWAOIMZDH-UHFFFAOYSA-N

DeepSMILES:
CCCCOcccccc6)CC=O)O))))O

Functional groups:
CC(=O)O, cO, 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: Phenylacetic acids

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.148

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Chemical structure download