3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
5.7029 -0.4575 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1041 -1.0249 -1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5763 -1.4149 -2.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0598 -1.2756 0.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 1.2463 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 2.0371 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 0.9795 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 2.2753 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5543 -2.1080 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7812 0.1604 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 -1.8876 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 -2.3633 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 3.0949 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5463 -0.6601 -0.6249 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0623 -2.6548 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9617 -0.0781 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 3.3557 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 0.5811 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 -2.8903 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 2.5651 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 1.3723 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0679 -0.8525 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8753 1.8015 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 0.2923 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 1.4908 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8006 2.9995 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 1.9339 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3222 0.4419 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 1.3083 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 2.7987 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 -1.2648 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 -2.9808 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 -0.8021 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 0.6842 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 -1.7808 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 -2.7821 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 -3.2075 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 -1.4940 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 4.0696 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 2.6295 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -0.8039 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 -3.5385 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 -1.8129 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6289 -0.6451 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3712 0.8831 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 4.2278 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1546 0.8390 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -3.7442 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 -3.0980 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 -2.0097 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 2.8246 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 1.0798 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8401 -1.5273 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2414 -2.0383 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 54 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoic acid
4.2 InChI
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+
4.3 InChIKey
JDSRHVWSAMTSSN-BSZOFBHHSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCCCCCCCC(=O)O)OO
4.5 Isomeric SMILES
CCCCCC(/C=C/C=C\CCCCCCCC(=O)O)OO
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)
