Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006830

Phytochemical name: Terpinyl propionate

Synonymous chemical names:
terpinyl propionate

External chemical identifiers:
CID:CID_62328, ChEMBL:CHEMBL3188389, ChEBI:CHEBI:174065, FDASRS:7JE9M43B3K, SureChEMBL:SCHEMBL129843

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Chemical structure information

SMILES:
CCC(=O)OC(C1CCC(=CC1)C)(C)C

InChI:
InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3

InChIKey:
CMKQOKAXUWQAHG-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCCCCC=CC6))C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.803

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Chemical structure download