Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017966

Phytochemical name: Isobornyl propanoate

Synonymous chemical names:
Isobornyl propanoate

External chemical identifiers:
CID:CID_23617864, ChEMBL:CHEMBL3187995, ZINC:ZINC000004723089, FDASRS:7T3RQY66IC

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Chemical structure information

SMILES:
CCC(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C

InChI:
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m1/s1

InChIKey:
FAFMZORPAAGQFV-BREBYQMCSA-N

DeepSMILES:
CCC=O)O[C@@H]C[C@@H]C[C@@]5C)CC5)))C)C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC1C2

Scaffold Graph/Node level:
C1CC2CCC1C2

Scaffold Graph level:
C1CC2CCC1C2

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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: Camphane monoterpenoids

NP-Likeness score: 1.979

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Chemical structure download