3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-5.2893 -1.4106 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 0.2709 1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -2.0959 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 -2.7558 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1661 -1.7718 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 1.3387 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 -3.1659 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5744 1.0786 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6566 2.5467 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 -0.1148 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -1.1604 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 -3.8881 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3130 2.8044 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 0.1571 2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 1.1878 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 2.2294 -2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0485 1.2571 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 1.9129 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 1.9456 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4958 -0.3661 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 -2.7796 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 -1.1966 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 -2.0674 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 -3.6451 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -1.1527 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 -2.7000 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9536 0.4379 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 1.4977 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 -2.2734 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -3.8185 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1901 1.9733 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 0.8940 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 3.4435 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 2.4363 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 0.0723 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 -1.0176 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5097 -1.8359 3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 -4.8087 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 -3.2536 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -4.1532 -3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 3.4904 -2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 0.5071 3.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8932 0.7907 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 1.9281 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 2.4802 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 0.6613 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 0.5353 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 2.4766 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 2.5173 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9745 -1.5930 0.9630 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 7 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 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 12 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 20 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 2 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 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
(6Z,9Z,12Z)-octadeca-6,9,12-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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
4.3 InChIKey
VZCCETWTMQHEPK-QNEBEIHSSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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)
