Summary

IMPPAT Phytochemical identifier: IMPHY017877

Phytochemical name: Methyl isopulegone

Synonymous chemical names:
methyl isopulegone

External chemical identifiers:
CID:91750425

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@H](C(C1=O)C)C

InChI:
InChI=1S/C11H18O/c1-7(2)10-6-5-8(3)9(4)11(10)12/h8-10H,1,5-6H2,2-4H3/t8-,9?,10+/m1/s1

InChIKey:
ONHUVRQTSDXDRU-FIBVVXLUSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@H]CC6=O))C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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

NP-Likeness score: 1.858

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Chemical structure download