Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001031

Phytochemical name: Isobornyl acetate

Synonymous chemical names:
isobornyl acetate, iso-bornyl acetate, Isobornyl acetate

External chemical identifiers:
CID:CID_247573, CID:CID_6950273, ZINC:ZINC000100028042, SureChEMBL:SCHEMBL1133020

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Chemical structure information

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

InChI:
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1

InChIKey:
KGEKLUUHTZCSIP-JFGNBEQYSA-N

DeepSMILES:
CC=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: 2.33

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Chemical structure download