Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018036

Phytochemical name: 1-Methyl-4-(1-acetoxy-1-methylethyl)-cyclohex-2-enol

Synonymous chemical names:
1-Methyl-4-(1-acetoxy-1-methylethyl)-cyclohex-2-enol

Chemical structure information

SMILES:
CC(=O)OC(C1CCC(C=C1)(C)O)(C)C

InChI:
InChI=1S/C12H20O3/c1-9(13)15-11(2,3)10-5-7-12(4,14)8-6-10/h5,7,10,14H,6,8H2,1-4H3

InChIKey:
WMXMTKFKYOOQOL-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC=C6))C)O)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 2.902

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Chemical structure download