3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-4.7800 1.8030 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 0.0265 -0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 -2.6331 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 -2.3885 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 -1.3523 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9151 -3.6315 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 -1.5959 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -3.3767 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3675 -0.3371 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 -2.5355 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 2.6537 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 3.5882 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 3.0647 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 0.4762 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 3.2284 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 -1.3412 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 2.1097 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -0.4977 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 1.9109 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 0.8284 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -3.3003 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 -3.1609 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -1.6719 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 -1.8971 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 -0.6718 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -0.8455 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 -4.1490 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4181 -4.3251 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -2.2467 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 -2.1500 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 -2.9086 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -4.3395 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 0.2912 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 -0.6084 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3140 -2.9589 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 2.6282 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0399 1.6310 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 4.6079 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 3.6134 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 4.0797 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 3.0806 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5839 3.9930 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 3.2475 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 -0.9315 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0298 2.4249 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0433 1.0921 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9997 2.0877 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -0.9766 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -0.4009 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 2.3366 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 50 1 0 0 0 0
2 14 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 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 2 0 0 0 0
10 35 1 0 0 0 0
11 12 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 15 1 0 0 0 0
12 38 1 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
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 3 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-octadec-9-en-12-ynoic acid
4.2 InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9+
4.3 InChIKey
SAOSKFBYQJLQOS-MDZDMXLPSA-N
4.4 Canonical SMILES
CCCCCC#CCC=CCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCCC#CC/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)
