Summary

IMPPAT Phytochemical identifier: IMPHY016744

Phytochemical name: Methyl cyclohexanecarboxylate

Synonymous chemical names:
methyl cyclohexane carboxylate

External chemical identifiers:
CID:20748, ChEBI:88845, ZINC:ZINC000012405046, FDASRS:96144H696Q, SureChEMBL:SCHEMBL18552, MolPort-000-160-217

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Chemical structure information

SMILES:
COC(=O)C1CCCCC1

InChI:
InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3

InChIKey:
ZQWPRMPSCMSAJU-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCCC6

Functional groups:
COC(C)=O

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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: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP-Likeness score: -0.234

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Chemical structure download