Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009096

Phytochemical name: Sesquicineol

Synonymous chemical names:
Sesquicineole, sesquicineole

External chemical identifiers:
CID:CID_341779

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Chemical structure information

SMILES:
CC(=CCCC1(C)OC2(C)CCC1CC2)C

InChI:
InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3

InChIKey:
BAQRIYKLDIPFQB-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC)OCC)CCC6CC6)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC1CO2

Scaffold Graph/Node level:
C1CC2CCC1CO2

Scaffold Graph level:
C1CC2CCC1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 3.034

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Chemical structure download