Summary

IMPPAT Phytochemical identifier: IMPHY009660

Phytochemical name: 4-Acetylcyclohexene-1-carboxylic acid

Synonymous chemical names:
4-acetylcyclohex-1-ene-1-carboxylic acid

External chemical identifiers:
CID:13615622

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Chemical structure information

SMILES:
CC(=O)C1CCC(=CC1)C(=O)O

InChI:
InChI=1S/C9H12O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h4,7H,2-3,5H2,1H3,(H,11,12)

InChIKey:
DQVATXXIOFDAPC-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCC=CC6))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.541

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Chemical structure download