Summary

IMPPAT Phytochemical identifier: IMPHY015876

Phytochemical name: 2,3-Epoxygerianial

Synonymous chemical names:
oxiranecarboxaldehyde,3-methyl-3-(4-methyl-3-pentenyl)-

External chemical identifiers:
CID:534994, ChEBI:67258, SureChEMBL:SCHEMBL12591464

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Chemical structure information

SMILES:
O=CC1OC1(C)CCC=C(C)C

InChI:
InChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3

InChIKey:
KXDDDNKGVUBFQS-UHFFFAOYSA-N

DeepSMILES:
O=CCOC3C)CCC=CC)C

Functional groups:
CC1(C)OC1C=O, CC=C(C)C

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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: Organoheterocyclic compounds

ClassyFire Class: Epoxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.871

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Chemical structure download