3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 45 0 0 0 0 0 0 0999 V2000
5.7421 0.6518 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 -0.4974 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 2.0756 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 1.8402 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 1.1299 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 -2.2886 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 2.7881 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -2.6662 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 -1.9823 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -2.9697 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 1.3666 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 2.5878 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 -1.5567 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 0.9718 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 1.7765 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 -3.3370 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 -0.3037 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 0.4135 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 1.9286 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 3.1149 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 0.8006 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0098 1.9640 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 0.0923 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 1.2555 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 -3.1061 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 -1.4159 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5886 2.6954 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0292 3.8258 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 -3.5416 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -1.8456 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -1.2236 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 -2.8769 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 -3.7941 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -2.0936 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 2.3892 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 1.2260 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 3.1381 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -2.3687 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 0.7638 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1462 1.5587 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 1.7295 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6968 -3.5202 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 -2.5313 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0887 -4.2442 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4416 -0.1919 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4365 0.0163 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 46 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 19 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 11 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 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 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 18 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 37 1 0 0 0 0
13 17 2 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(7Z,10Z)-hexadeca-7,10-dienoic acid
4.2 InChI
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,17,18)/b7-6-,10-9-
4.3 InChIKey
WPJGPAAPSBVXNU-HZJYTTRNSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\CCCCCC(=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)
