3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
-1.9282 -3.9582 1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -2.1856 2.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 2.8216 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 2.2052 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -2.0026 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1629 -1.4633 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 2.4665 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 2.6354 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 -1.0302 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 -1.0706 -3.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 2.8526 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 0.5402 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 2.0065 1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 -0.3490 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 -1.5736 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 1.9950 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1727 0.6919 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 1.1871 1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -0.4915 -4.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 -0.8076 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -1.8247 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 -2.6450 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 2.5106 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 3.9139 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 1.1134 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3899 2.4837 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 -2.2355 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 -2.9504 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 -0.5919 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 -2.2228 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9440 1.4033 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 3.0006 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 3.7249 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 2.3991 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 -0.0658 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 -0.8848 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -1.9484 -3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 -0.3205 -3.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 3.8916 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 0.3569 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 0.2391 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 2.2654 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 -0.0107 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 -0.2268 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 -2.6509 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1994 2.3594 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 1.0956 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1862 1.0668 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 0.8540 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 0.4153 -3.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -0.2329 -5.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -1.2136 -4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9515 -1.2895 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -1.9564 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -2.1957 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 -4.4836 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 56 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 2 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 2 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 2 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5Z,11Z,14Z)-icosa-5,11,14-trienoic acid
4.2 InChI
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,16-15-
4.3 InChIKey
PRHHYVQTPBEDFE-URZBRJKDSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCC=CCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\CCCC/C=C\CCCC(=O)O
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)
