3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
4.7976 -1.7822 -1.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 -0.5027 -1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 -2.5287 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 -2.5605 1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -2.1824 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 -2.9705 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 -2.1613 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 -1.9918 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 -1.1009 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -2.4047 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7109 2.3423 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2799 3.2146 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 0.2976 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 2.9440 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 2.5273 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5194 -1.4564 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 1.1335 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 3.3093 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6527 2.4766 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 3.3971 2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -1.7838 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 -3.5026 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -1.5754 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 -3.2704 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 -1.2188 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 -2.9295 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -3.9730 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 -3.0416 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -3.1488 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 -2.0047 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 -0.9813 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 -1.9495 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 -1.3372 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6910 -1.1560 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 -2.3945 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 -3.4113 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 2.1152 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 1.3796 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4735 3.4932 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 4.1476 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 0.6295 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 2.2848 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 3.8660 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 1.5724 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 2.3032 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 0.7595 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 4.3024 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 2.8203 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 3.6051 3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 4.3516 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 2.8900 3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1827 -1.1646 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 52 1 0 0 0 0
2 16 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 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 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 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(10E,12Z)-octadeca-10,12-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/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+
4.3 InChIKey
GKJZMAHZJGSBKD-NMMTYZSQSA-N
4.4 Canonical SMILES
CCCCCC=CC=CCCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\C=C\CCCCCCCCC(=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)
