Summary

IMPPAT Phytochemical identifier: IMPHY016395

Phytochemical name: Benzenepropanoic acid, 3-phenylpropyl ester

Synonymous chemical names:
3-phenylpropyl-3-phenylpropanoate

External chemical identifiers:
CID:108879, ZINC:ZINC000006096158, SureChEMBL:SCHEMBL2540241

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Chemical structure information

SMILES:
O=C(CCc1ccccc1)OCCCc1ccccc1

InChI:
InChI=1S/C18H20O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2

InChIKey:
KLDUFQGXXVNTDL-UHFFFAOYSA-N

DeepSMILES:
O=CCCcccccc6))))))))OCCCcccccc6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)OCCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.053

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Chemical structure download