Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002191

Phytochemical name: iso-3-Thujyl acetate

Synonymous chemical names:
neo-3-thujyl acetate, iso-3-Thujyl acetate, iso-3-thujyl acetate, Thujyl acetate, thujyl acetate(3-iso), isothujyl acetate, neo-3-thujanyl acetate, 3-thujyl acetate

External chemical identifiers:
CID:CID_524251

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Chemical structure information

SMILES:
CC(=O)OC1CC2(C(C1C)C2)C(C)C

InChI:
InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3

InChIKey:
RYMWIDNPMDLHRP-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCC5C))C3))CC)C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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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: Thujane monoterpenoids

NP-Likeness score: 2.393

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Chemical structure download