Summary

IMPPAT Phytochemical identifier: IMPHY003222

Phytochemical name: 2,2-Dimethyl-6-oxoheptanoic acid

Synonymous chemical names:
geronic acid

External chemical identifiers:
CID:3083567, ZINC:ZINC000033903613, SureChEMBL:SCHEMBL20295009

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Chemical structure information

SMILES:
CC(=O)CCCC(C(=O)O)(C)C

InChI:
InChI=1S/C9H16O3/c1-7(10)5-4-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12)

InChIKey:
KDCDRDLFMIISIA-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCCC=O)O))C)C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Medium-chain keto acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Oxo fatty acids

NP-Likeness score: 1.011

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Chemical structure download