3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
3.5488 -1.7586 -1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 -0.9649 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -2.7775 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5751 -2.0585 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -2.0632 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 -2.7569 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 -1.8770 -2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 0.9379 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 -1.9980 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 1.4744 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 2.9963 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 2.2058 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1689 -0.6771 -2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 0.6239 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 1.9062 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 0.5508 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 2.8250 1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 2.4464 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 1.7418 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7282 -0.7769 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -2.9216 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -3.7817 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 -1.0683 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 -1.8835 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -2.6892 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -1.1469 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 -3.7552 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8770 -2.9010 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2381 -2.7701 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 0.0163 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 0.6424 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4512 2.4365 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 1.6810 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 -2.5421 4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 -1.8720 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -1.0058 3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 2.7364 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 4.0667 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 1.1379 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 2.5106 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 -0.6510 -3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 0.8861 -2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 0.5553 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 1.8565 3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3545 0.3660 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 1.0351 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 3.4820 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 3.2550 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0891 2.0014 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 -2.6194 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 13 2 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid
4.2 InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-
4.3 InChIKey
HXQHFNIKBKZGRP-URPRIDOGSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCC=CCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\CC/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)
