3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
2.6224 -0.1892 4.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9689 -2.7392 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 -2.1586 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -3.2144 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0851 -1.6773 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 1.9983 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 0.8278 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 1.9704 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 -3.7169 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7796 -1.0625 -2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 0.9132 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4297 3.1550 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 -2.9315 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 -1.4505 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 3.1556 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 1.9787 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 -1.0557 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 1.3916 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 2.4209 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 0.2125 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 2.1717 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 -3.5781 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 -1.9757 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 -1.3205 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 -2.9190 -2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0326 -2.4311 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -4.0398 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 -0.9389 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 -2.5200 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 1.9915 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 2.9402 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 0.8074 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 -0.1234 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 1.0285 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 1.9689 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0934 -4.7773 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 -0.1939 -3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7870 -0.7318 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 -1.7879 -3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 0.8734 3.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 1.8377 3.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0402 4.0528 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 -3.3837 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 -0.9790 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 -1.0642 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 4.0531 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 1.2986 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 1.4048 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 -1.8367 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 1.1231 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 2.0577 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 3.0026 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 0.4040 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 2.5847 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -0.1099 5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 55 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 2 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 2 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-ol
4.2 InChI
InChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-
4.3 InChIKey
NYBCZSBDKXGAGM-DOFZRALJSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCCO
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO
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)
