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Isonipecotic acid, N-(3-cyclopentylpropionyl)-, undecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Isonipecotic acid, N-(3-cyclopentylpropionyl)-, undecyl ester
SpectraBase Compound ID HlvOKHdVdyK
InChI InChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-12-21-29-25(28)23-17-19-26(20-18-23)24(27)16-15-22-13-10-11-14-22/h22-23H,2-21H2,1H3
InChIKey DUBJKKFPRJGLHX-UHFFFAOYSA-N
Mol Weight 407.6 g/mol
Molecular Formula C25H45NO3
Exact Mass 407.339944 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7M1MAOUOked
Name Isonipecotic acid, N-(3-cyclopentylpropionyl)-, undecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 407.339944310 u
Formula C25H45NO3
InChI InChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-12-21-29-25(28)23-17-19-26(20-18-23)24(27)16-15-22-13-10-11-14-22/h22-23H,2-21H2,1H3
InChIKey DUBJKKFPRJGLHX-UHFFFAOYSA-N
Molecular Weight 407.639 g/mol
SMILES CCCCCCCCCCCOC(C1CCN(C(=O)CCC2CCCC2)CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.944879