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(1.alpha.,2.beta.,4a.beta.,5.beta.,8a.alpha.)-1-Ethenyl-2-methyl-6-oxo-5-(3-oxo-1-butyl)octahydro-2-naphthalenecarboxylic Acid

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

(1.alpha.,2.beta.,4a.beta.,5.beta.,8a.alpha.)-1-Ethenyl-2-methyl-6-oxo-5-(3-oxo-1-butyl)octahydro-2-naphthalenecarboxylic Acid
SpectraBase Compound ID 4ZD0g7iGALj
InChI InChI=1S/C18H26O4/c1-4-15-13-7-8-16(20)14(6-5-11(2)19)12(13)9-10-18(15,3)17(21)22/h4,12-15H,1,5-10H2,2-3H3,(H,21,22)/t12-,13+,14+,15-,18-/m0/s1
InChIKey ZQWJLJVVPQDHDT-KIBLCYBISA-N
Mol Weight 306.4 g/mol
Molecular Formula C18H26O4
Exact Mass 306.183109 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IxLEYDD7180
Name (1.alpha.,2.beta.,4A.beta.,5.beta.,8A.alpha.)-1-Ethenyl-2-methyl-6-oxo-5-(3-oxo-1-butyl)octahydro-2-naphthalenecarboxylic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 306.183109313 u
Formula C18H26O4
InChI InChI=1S/C18H26O4/c1-4-15-13-7-8-16(20)14(6-5-11(2)19)12(13)9-10-18(15,3)17(21)22/h4,12-15H,1,5-10H2,2-3H3,(H,21,22)/t12-,13+,14+,15-,18-/m0/s1
InChIKey ZQWJLJVVPQDHDT-KIBLCYBISA-N
Molecular Weight 306.402 g/mol
SMILES [C@@]1([C@]([C@@]2(CCC([C@@]([C@]2(CC1)[H])(CCC(=O)C)[H])=O)[H])(C=C)[H])(C(=O)O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.917804