3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 57 0 0 0 0 0 0 0999 V2000
1.9428 -3.1565 0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 -2.0443 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5123 -2.3382 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 -2.6635 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 -2.9137 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 -2.1328 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 -0.9248 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 0.0454 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -2.6379 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 1.4679 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 2.2183 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 2.3924 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 0.8083 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 2.4661 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 1.8383 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 2.4932 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -2.9717 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 0.8014 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 1.5525 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 2.1850 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 1.9075 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2735 1.9240 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -3.5982 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 3.2813 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 -1.2526 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4547 -2.7456 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9356 -2.2942 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -3.7519 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 -4.0002 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 -2.4772 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3696 -2.7734 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 -0.6502 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 -0.1178 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 -0.1294 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 1.7647 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 1.2332 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3724 2.9391 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 3.3981 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -0.1764 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3756 0.8895 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1069 3.2133 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 2.0708 3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 3.4942 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 2.5981 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -1.8999 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -3.4493 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 0.1621 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 1.4953 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 2.1960 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 1.5255 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 1.1986 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 1.7334 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 -3.1420 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 -4.6666 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 -3.4749 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1099 3.6445 -3.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 3.2352 -3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 4.0162 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 7 2 0 0 0 0
6 31 1 0 0 0 0
7 8 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
10 12 2 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
4.2 InChI
InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
4.3 InChIKey
SSQPWTVBQMWLSZ-AAQCHOMXSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC
4.5 Isomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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)
