Summary

IMPPAT Phytochemical identifier: IMPHY016126

Phytochemical name: 1-Acetoxy-p-menthane-3-one

Synonymous chemical names:
1-acetoxy-p-menth-3-one

External chemical identifiers:
CID:557663

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Chemical structure information

SMILES:
CC(=O)OC1(C)CCC(C(=O)C1)C(C)C

InChI:
InChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3

InChIKey:
HSDAHIORJOTSNZ-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCC)CCCC=O)C6))CC)C

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

NP-Likeness score: 2.3

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Chemical structure download