3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
-3.3225 0.1993 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 2.1726 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5855 -2.9488 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -1.7759 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 2.3691 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 1.9197 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 -3.2872 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 -1.4648 -3.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4589 2.5115 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 1.8344 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 -2.1553 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 -0.2755 -3.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 2.9880 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 -1.5570 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 2.1674 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8715 -1.9431 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4427 1.4497 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 0.6704 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 -1.0348 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 0.1308 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 -0.2906 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1789 -1.6799 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 -2.7172 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6554 -3.8387 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 -2.0136 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0397 -0.8810 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 3.3300 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5629 1.6458 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 2.6186 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 0.9446 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 -3.6471 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -4.1346 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -1.2485 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 -2.3394 -3.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 3.2458 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 1.5714 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3306 2.8050 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9853 1.1074 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -1.8161 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 0.6251 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 -0.0708 -4.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -0.4721 -4.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 4.0614 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 -0.7585 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5239 2.6019 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 -2.9616 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 -1.9508 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 0.3339 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 0.2795 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 -1.3504 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 0.6965 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 -0.3273 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 0.3785 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 -2.0867 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 -1.6618 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9226 -2.3557 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 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 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 20 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 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 (6Z,9Z,12Z)-octadeca-6,9,12-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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8-,12-11-,15-14-
4.3 InChIKey
MJLYTDAIYLGSRZ-ORZIMQNZSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCCCCC(=O)OCC
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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)
