Summary

IMPPAT Phytochemical identifier: IMPHY012178

Phytochemical name: p-Menthan-3-one

Synonymous chemical names:
isomenthone, p-menthan-3-one

External chemical identifiers:
CID:6986, ChEMBL:CHEMBL1719455, ChEBI:36742, SureChEMBL:SCHEMBL21710, MolPort-001-779-737

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Chemical structure information

SMILES:
CC1CCC(C(=O)C1)C(C)C

InChI:
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3

InChIKey:
NFLGAXVYCFJBMK-UHFFFAOYSA-N

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

Functional groups:
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, Monocyclic monoterpenoids

NP-Likeness score: 1.581

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Chemical structure download