Summary

IMPPAT Phytochemical identifier: IMPHY015857

Phytochemical name: (2-Methyl-5-propan-2-ylcyclohexyl) acetate

Synonymous chemical names:
neoiso-carvomenthyl acetate

External chemical identifiers:
CID:89383, SureChEMBL:SCHEMBL6716947

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Chemical structure information

SMILES:
CC(=O)OC1CC(CCC1C)C(C)C

InChI:
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3

InChIKey:
JAKFDYGDDRCJLY-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6C))))CC)C

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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.668

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Chemical structure download