Summary

IMPPAT Phytochemical identifier: IMPHY017517

Phytochemical name: (4-Hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid

Synonymous chemical names:
4-hexyl-2,5-dihydro-2,5-dioxo-3-furanacetic acid

External chemical identifiers:
CID:580944, ChEBI:87585, ZINC:ZINC000085550803

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Chemical structure information

SMILES:
CCCCCCC1=C(CC(=O)O)C(=O)OC1=O

InChI:
InChI=1S/C12H16O5/c1-2-3-4-5-6-8-9(7-10(13)14)12(16)17-11(8)15/h2-7H2,1H3,(H,13,14)

InChIKey:
UMHSTRUKUXAWBA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=CCC=O)O)))C=O)OC5=O

Functional groups:
CC(=O)O, CC1=C(C)C(=O)OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)O1

Scaffold Graph/Node level:
OC1CCC(O)O1

Scaffold Graph level:
CC1CCC(C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.045

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Chemical structure download