Summary

IMPPAT Phytochemical identifier: IMPHY004194

Phytochemical name: (1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate

Synonymous chemical names:
(+)-menthyl-acetate, menthyl acetate, menthylacetate

External chemical identifiers:
CID:62335, ZINC:ZINC000004521483, SureChEMBL:SCHEMBL891570, MolPort-003-932-941

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Chemical structure information

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

InChI:
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1

InChIKey:
XHXUANMFYXWVNG-WCQGTBRESA-N

DeepSMILES:
C[C@H]CC[C@@H][C@H]C6)OC=O)C))))CC)C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

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, Monocyclic monoterpenoids

NP-Likeness score: 1.542

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Chemical structure download