Summary

IMPPAT Phytochemical identifier: IMPHY017244

Phytochemical name: Methyl 5-phenylvalerate

Synonymous chemical names:
methyl 5-phenylvalerate

External chemical identifiers:
CID:262942, ZINC:ZINC000001627112, SureChEMBL:SCHEMBL117432, MolPort-005-939-570

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Chemical structure information

SMILES:
COC(=O)CCCCc1ccccc1

InChI:
InChI=1S/C12H16O2/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3

InChIKey:
BNNWLDUOVGYRLY-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCcccccc6

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: 0.104

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Chemical structure download