Summary

IMPPAT Phytochemical identifier: IMPHY011067

Phytochemical name: Pentyl cinnamate

Synonymous chemical names:
amyl cinnamate

External chemical identifiers:
CID:5355854, ZINC:ZINC000001677810, SureChEMBL:SCHEMBL356458

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Chemical structure information

SMILES:
CCCCCOC(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10+

InChIKey:
QDRJCWZGTMRXCL-ZHACJKMWSA-N

DeepSMILES:
CCCCCOC=O)/C=C/cccccc6

Functional groups:
c/C=C/C(=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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.302

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Chemical structure download