3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
-4.7764 1.0256 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 -0.7470 -1.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 -2.7032 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 -2.1921 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 -1.5567 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 -3.3460 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 -2.0750 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 -2.8786 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 -0.9543 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 2.5568 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 2.6758 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 -2.2054 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 2.5631 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8252 2.7439 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 -0.9635 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -0.0918 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 -0.2462 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 2.4145 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 1.2316 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 2.9328 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9155 1.8159 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0360 -3.4319 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -3.2255 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -1.6489 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 -1.4793 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 -0.8382 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -1.0223 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 -3.8929 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3832 -4.0575 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 -2.8174 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 -2.5875 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7514 -3.7589 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -2.2530 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 -0.2231 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 -1.3622 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 3.3893 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 1.6325 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 1.8207 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 3.5764 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 -2.7692 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 1.8092 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 3.5225 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 3.5748 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 1.8265 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 -0.5755 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 0.0078 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -0.5821 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6608 3.3245 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5980 1.2247 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 3.8410 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 3.0227 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 2.0812 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 2.8008 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 1.3529 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 1.9401 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (9Z,12Z)-octadeca-9,12-dienoate
4.2 InChI
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
4.3 InChIKey
WTTJVINHCBCLGX-NQLNTKRDSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OC
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
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)
