3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
4.3374 0.6042 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0612 -1.3856 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1588 -0.7129 -1.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8701 0.2099 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 0.1114 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9438 -0.6663 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4254 0.9604 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3093 -0.5684 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 0.8159 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3155 -1.5291 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 1.6264 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6645 -1.4639 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 1.4654 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 1.0432 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5901 -0.3134 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3269 -0.1567 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 0.8907 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7861 -0.7916 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 0.3282 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 0.4679 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0461 -0.9355 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1980 1.2564 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8075 -0.0526 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1487 -0.9386 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5114 0.4166 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0425 -0.3855 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6041 -1.7093 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 2.0134 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 0.6529 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6816 0.4607 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2020 -0.8032 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 1.1318 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -0.2438 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4452 -1.2842 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9353 -2.5560 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 1.3391 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 2.6900 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5735 -1.7374 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3688 -2.1569 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0882 -0.4563 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5118 1.7238 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 0.7938 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4057 -1.0219 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8410 0.6437 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4959 0.5726 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 -1.1194 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5564 -1.7671 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9867 -0.0755 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 1.1375 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 0.2143 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8914 -1.5012 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 21 1 0 0 0 0
2 51 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 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 14 2 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 16 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 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 2 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
20 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6E,8E)-5-oxooctadeca-6,8-dienoic acid
4.2 InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+
4.3 InChIKey
YVWMHFYOIJMUMN-CYZWUHAYSA-N
4.4 Canonical SMILES
CCCCCCCCCC=CC=CC(=O)CCCC(=O)O
4.5 Isomeric SMILES
CCCCCCCCC/C=C/C=C/C(=O)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)
