3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
5.2185 -0.0977 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 0.9298 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 -2.1008 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -2.0042 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2271 -1.7822 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 -2.2514 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -1.8251 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 -2.1630 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 -1.4773 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 -2.4755 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7353 -0.0713 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 -1.5482 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 -0.0790 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 0.4747 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 1.1812 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9203 1.0663 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 1.3207 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1297 1.5725 1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 2.7898 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7124 3.4513 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 2.8024 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 2.2869 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 -1.4068 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 -3.1094 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1024 -2.7287 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 -1.0094 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 -2.5009 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2630 -0.7889 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 -3.2469 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 -1.5336 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 -1.1258 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 -2.8269 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 -1.2002 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -2.9037 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2146 -1.5634 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9823 -2.1923 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 -3.5212 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9442 -1.8712 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6625 0.1875 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 0.4229 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8472 0.3872 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2197 1.0775 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7093 1.9435 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2501 1.4021 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 0.8681 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 0.8055 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 1.6772 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 0.8010 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 2.5201 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 3.3421 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4963 4.5125 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 2.0043 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 3.5559 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 1.5177 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1515 1.8462 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 3.0966 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
4.2 InChI
InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
4.3 InChIKey
JYYFMIOPGOFNPK-AGRJPVHOSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCCCC(=O)OCC
4.5 Isomeric SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC
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)
