3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
10.5523 0.1319 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3577 -1.6295 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 0.0200 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 0.9191 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6863 0.6535 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7609 0.3093 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8762 -0.2647 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8198 -0.7615 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 1.2341 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5105 -0.1354 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0119 0.1983 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 0.3906 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3110 -1.0805 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3018 -0.3977 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 0.5902 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 -0.4430 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4362 0.6156 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 0.3819 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -0.2348 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4003 -0.4973 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -0.8879 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 -0.3057 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 1.2114 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 1.8449 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7971 1.5821 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6978 0.9324 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 -0.6321 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 0.0499 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7700 -1.1968 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -0.5443 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0410 -1.6558 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6879 -1.0951 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 1.5041 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6944 2.1658 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6264 0.1684 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3144 0.7797 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7643 1.1105 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1747 0.4991 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2377 0.6421 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3304 1.3114 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4757 -1.9668 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 -1.4378 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5894 -1.2795 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1368 -0.7300 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 0.2999 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 -0.1468 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6449 0.9494 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3499 0.1694 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1898 1.4937 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 0.6814 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 -0.5346 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3399 -0.4281 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 52 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 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 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
9 34 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 20 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9E,11E)-octadeca-9,11-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/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+
4.3 InChIKey
JBYXPOFIGCOSSB-XBLVEGMJSA-N
4.4 Canonical SMILES
CCCCCCC=CC=CCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCCC/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)
