| SpectraBase Spectrum ID |
3b5aUm1vW2j |
| Name |
4-Nitro-benzoic acid (E)-(S)-3-((R)-2,2-dimethyl-6-methylene-cyclohexyl)-1-methyl-allyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
343.178358285 u |
| Formula |
C20H25NO4 |
| InChI |
InChI=1S/C20H25NO4/c1-14-6-5-13-20(3,4)18(14)12-7-15(2)25-19(22)16-8-10-17(11-9-16)21(23)24/h7-12,15,18H,1,5-6,13H2,2-4H3/b12-7+/t15-,18-/m0/s1 |
| InChIKey |
SGLDRBRAZAEIJT-YNJLASJJSA-N |
| Molecular Weight |
343.423 g/mol |
| SMILES |
C=1(N(=O)=O)C=CC(C(O[C@](\C=C\[C@]2(C(=C)CCCC2(C)C)[H])(C)[H])=O)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861267 |
