Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001340

Phytochemical name: Isopulegyl acetate

Synonymous chemical names:
iso-isopulegol acetate, isopulegyl acetate, iso-pulegyl acetate, iso(iso)pulegyl acetate, isopulegol acetate

External chemical identifiers:
CID:CID_94579, ChEMBL:CHEMBL3120645, ChEBI:CHEBI:172063, ZINC:ZINC000001320177, FDASRS:R3C4VQ5WQM, SureChEMBL:SCHEMBL560313

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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/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1

InChIKey:
HLHIVJRLODSUCI-ADEWGFFLSA-N

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

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

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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

NP-Likeness score: 2.146

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Chemical structure download