Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018116

Phytochemical name: Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl-

Synonymous chemical names:
Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl-

External chemical identifiers:
CID:CID_585032

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Chemical structure information

SMILES:
O=C1CC(C)(C)CCC2=C(C1(C)C)CCC2

InChI:
InChI=1S/C15H24O/c1-14(2)9-8-11-6-5-7-12(11)15(3,4)13(16)10-14/h5-10H2,1-4H3

InChIKey:
HMQOXQNOAWBPIS-UHFFFAOYSA-N

DeepSMILES:
O=CCCC)C)CCC=CC8C)C))CCC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC2=C(CCC2)C1

Scaffold Graph/Node level:
OC1CCCCC2CCCC2C1

Scaffold Graph level:
CC1CCCCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 1.469

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Chemical structure download