Summary

IMPPAT Phytochemical identifier: IMPHY014502

Phytochemical name: 2-(4-Methylenecyclohexyl)propan-2-yl acetate

Synonymous chemical names:
delta-terpinyl acetate

External chemical identifiers:
CID:91691738, ChEBI:132829, ZINC:ZINC000014588944

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Chemical structure information

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

InChI:
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h11H,1,5-8H2,2-4H3

InChIKey:
IWKXKWUCSZHJEK-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: 1.859

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Chemical structure download