Summary

IMPPAT Phytochemical identifier: IMPHY015932

Phytochemical name: Sesquicineol-2-one

Synonymous chemical names:
sesquicineol-2-one

External chemical identifiers:
CID:14610867

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Chemical structure information

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

InChI:
InChI=1S/C15H24O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12H,5,7-10H2,1-4H3

InChIKey:
IIQSZTVMBHAEKM-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC1OC2

Scaffold Graph/Node level:
OC1CC2CCC1OC2

Scaffold Graph level:
CC1CC2CCC1CC2

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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: 2.592

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Chemical structure download