Summary

IMPPAT Phytochemical identifier: IMPHY017264

Phytochemical name: 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole

Synonymous chemical names:
3-methyl-5-(2,6,6-trimethyl-cyclohex-1 -en-1-yl)-isoxazole

External chemical identifiers:
CID:3016055, SureChEMBL:SCHEMBL10645189

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Chemical structure information

SMILES:
Cc1noc(c1)C1=C(C)CCCC1(C)C

InChI:
InChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h8H,5-7H2,1-4H3

InChIKey:
QVKQFCMMIVRMCV-UHFFFAOYSA-N

DeepSMILES:
Ccnocc5)C=CC)CCCC6C)C

Functional groups:
cC(C)=C(C)C, cnoc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(c2ccno2)CCCC1

Scaffold Graph/Node level:
C1CCC(C2CCNO2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Isoxazoles

NP-Likeness score: 0.224

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Chemical structure download