3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
-6.9613 -0.0340 -0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7456 -0.9561 1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 1.4113 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 2.3203 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3414 1.5193 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3330 2.2293 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 0.6000 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 3.0916 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 0.7090 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -3.3014 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 -2.7050 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 2.7033 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -2.7811 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 -3.1369 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 1.7749 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 1.0094 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -1.2908 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8306 -0.1976 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -0.4732 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 -2.4922 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 0.3714 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 1.6651 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2907 2.0481 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 3.3595 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 2.5572 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 1.2540 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 1.1825 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 2.5496 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 0.8463 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0891 -0.4395 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 3.0892 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 4.1388 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5499 0.4449 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 1.7404 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 -4.3950 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 -3.0428 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 -1.6100 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -2.9917 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 3.2075 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 -3.2408 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 -3.1467 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 -2.8828 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 -4.2271 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 1.5702 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 1.2886 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 1.2487 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -0.8526 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -0.8968 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 -1.4015 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 -2.8269 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 -2.7605 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6925 -0.6023 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 1 0 0 0 0
2 18 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 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9Z,12E)-octadeca-9,12-dienoic acid
4.2 InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9-
4.3 InChIKey
OYHQOLUKZRVURQ-KQHSAVHASA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C/C/C=C\CCCCCCCC(=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)
