Summary

IMPPAT Phytochemical identifier: IMPHY015589

Phytochemical name: Cyclohexyl acetate

Synonymous chemical names:
cyclohexyl acetate

External chemical identifiers:
CID:12146, ChEBI:31447, ZINC:ZINC000000407092, FDASRS:UL0RS4H1UE, SureChEMBL:SCHEMBL93396, MolPort-001-783-801

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Chemical structure information

SMILES:
CC(=O)OC1CCCCC1

InChI:
InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3

InChIKey:
YYLLIJHXUHJATK-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6

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 Classifier Biosynthetic pathway: Fatty acids

NP-Likeness score: 0.99

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Chemical structure download