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Isonipecotic acid, N-(4-methylbenzoyl)-, undecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(4-methylbenzoyl)-, undecyl ester
SpectraBase Compound ID BB9pWBZSmCN
InChI InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-20-29-25(28)23-16-18-26(19-17-23)24(27)22-14-12-21(2)13-15-22/h12-15,23H,3-11,16-20H2,1-2H3
InChIKey DMMXUEIOESQOSY-UHFFFAOYSA-N
Mol Weight 401.6 g/mol
Molecular Formula C25H39NO3
Exact Mass 401.292994 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9tDJWLxl6Mg
Name Isonipecotic acid, N-(4-methylbenzoyl)-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 401.292994117 u
Formula C25H39NO3
InChI InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-20-29-25(28)23-16-18-26(19-17-23)24(27)22-14-12-21(2)13-15-22/h12-15,23H,3-11,16-20H2,1-2H3
InChIKey DMMXUEIOESQOSY-UHFFFAOYSA-N
Molecular Weight 401.591 g/mol
SMILES CCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C=C2)C)CC1)=O