3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-4.8782 0.5266 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 0.5280 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 -1.5288 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 -1.5221 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 0.5515 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -0.3102 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 -0.3142 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 0.5287 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 0.5432 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 -0.3062 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7893 -0.2991 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -0.1215 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1494 -0.1270 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2412 0.9311 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2429 0.9199 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 1.1671 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 1.2364 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2679 -0.9877 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 -0.9459 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 -0.9908 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2693 -0.9473 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 1.1536 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 1.1790 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 1.1821 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 1.1757 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2719 -0.7674 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2162 -0.7284 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2359 -0.7439 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 -0.7642 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1251 1.5963 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1799 1.5580 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2317 0.4694 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 1.5566 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1559 1.5765 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2316 0.4527 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
diethyl heptanedioate
4.2 InChI
InChI=1S/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3
4.3 InChIKey
LKKOGZVQGQUVHF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCCCC(=O)OCC
4.5 Isomeric SMILES
-
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)
