Summary

IMPPAT Phytochemical identifier: IMPHY016867

Phytochemical name: trans-2-tert-Butylcyclohexyl acetate

Synonymous chemical names:
trans-2-tert-butyl cyclohexanol acetate

External chemical identifiers:
CID:88481, ZINC:ZINC000000399109, FDASRS:0PJF54P94Y, SureChEMBL:SCHEMBL1551168

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CCCC[C@H]1C(C)(C)C

InChI:
InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1

InChIKey:
FINOAUDUYKVGDS-GHMZBOCLSA-N

DeepSMILES:
CC=O)O[C@@H]CCCC[C@H]6CC)C)C

Functional groups:
CC(=O)OC

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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: 0.912

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Chemical structure download