Summary

IMPPAT Phytochemical identifier: IMPHY016728

Phytochemical name: 2-Propenoic acid, 3-phenyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester

Synonymous chemical names:
menthyl cinnamate

External chemical identifiers:
CID:2750488

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Chemical structure information

SMILES:
CC1CCC(C(C1)OC(=O)C=Cc1ccccc1)C(C)C

InChI:
InChI=1S/C19H26O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,10,12,14-15,17-18H,9,11,13H2,1-3H3

InChIKey:
XUHLCFAFTMPEKX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6)OC=O)C=Ccccccc6)))))))))))CC)C

Functional groups:
cC=CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCCC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 0.999

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Chemical structure download