Summary

IMPPAT Phytochemical identifier: IMPHY000402

Phytochemical name: 1,4-Cineole

Synonymous chemical names:
1,4-cineol, 1,4-cineole, 1,4-cineole (in a mixture with a p-menthene isomer, mw_ 138), 1-4-cineol, 1-4-cineole, 1.4-cineole, 1_4-cineol, 1_4-cineole

External chemical identifiers:
CID:10106, ChEMBL:CHEMBL2288022, ZINC:ZINC000002040513, SureChEMBL:SCHEMBL231925, MolPort-003-928-943

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Chemical structure information

SMILES:
CC(C12CCC(O2)(CC1)C)C

InChI:
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3

InChIKey:
RFFOTVCVTJUTAD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCO5)CC6))C)))))C

Functional groups:
COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC1O2

Scaffold Graph/Node level:
C1CC2CCC1O2

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: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.384

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Chemical structure download