Summary

IMPPAT Phytochemical identifier: IMPHY017753

Phytochemical name: 2-Phenylethyl heptanoate

Synonymous chemical names:
phenyl ethyl heptanoate

External chemical identifiers:
CID:79552, ZINC:ZINC000001848578, SureChEMBL:SCHEMBL4353439

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Chemical structure information

SMILES:
CCCCCCC(=O)OCCc1ccccc1

InChI:
InChI=1S/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3

InChIKey:
YMPDQHXHLKFWNN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)OCCcccccc6

Functional groups:
COC(C)=O

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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: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.123

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Chemical structure download