Summary

IMPPAT Phytochemical identifier: IMPHY017412

Phytochemical name: Citral diethyl acetal

Synonymous chemical names:
2,6-octadiene, 1,1-diethoxy-3,7-dimethyl

External chemical identifiers:
CID:5365794, ZINC:ZINC000025720989, FDASRS:2P54T5RT3L, SureChEMBL:SCHEMBL119326, MolPort-003-959-986

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Chemical structure information

SMILES:
CCOC(/C=C(/CCC=C(C)C)C)OCC

InChI:
InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+

InChIKey:
NTXGFKWLJFHGGJ-ACCUITESSA-N

DeepSMILES:
CCOC/C=C/CCC=CC)C)))))C)))OCC

Functional groups:
CC=C(C)C, COC(/C=C(/C)C)OC

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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: Acyclic monoterpenoids

NP-Likeness score: 1.645

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Chemical structure download