Summary

IMPPAT Phytochemical identifier: IMPHY017398

Phytochemical name: [3-Methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate

Synonymous chemical names:
2,3-epoxygeranylacetate, geranyl acetate,2,3-epoxy

External chemical identifiers:
CID:536453

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Chemical structure information

SMILES:
CC(=O)OCC1OC1(C)CCC=C(C)C

InChI:
InChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3

InChIKey:
HUUKHKAFVDAFIX-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCOC3C)CCC=CC)C

Functional groups:
CC1OC1(C)C, CC=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

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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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 3.223

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Chemical structure download