Summary

IMPPAT Phytochemical identifier: IMPHY009834

Phytochemical name: Linalool oxide acetate (trans)

Synonymous chemical names:
linalool oxide acetate (trans)

External chemical identifiers:
CID:11735993

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@@H](O1)C(OC(=O)C)(C)C

InChI:
InChI=1S/C12H20O3/c1-6-12(5)8-7-10(15-12)11(3,4)14-9(2)13/h6,10H,1,7-8H2,2-5H3/t10-,12+/m1/s1

InChIKey:
PZMSWQCFPOWCEC-PWSUYJOCSA-N

DeepSMILES:
C=C[C@@]C)CC[C@@H]O5)COC=O)C)))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOC1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 3.113

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Chemical structure download