3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 17 0 0 0 0 0 0 0999 V2000
1.7586 0.5109 0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 0.0047 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 -0.3106 -1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 0.4703 -1.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 -1.4804 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 -1.3924 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -0.3831 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 -0.1993 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 1.6502 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 1.1297 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -2.3202 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 -2.1558 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 2.2251 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 1.3341 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 2.2827 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 1.0048 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6460 2.0538 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 1.1823 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dimethyl (Z)-but-2-enedioate
4.2 InChI
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-
4.3 InChIKey
LDCRTTXIJACKKU-ARJAWSKDSA-N
4.4 Canonical SMILES
COC(=O)C=CC(=O)OC
4.5 Isomeric SMILES
COC(=O)/C=C\C(=O)OC
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)