3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-6.3261 1.8722 -2.5333 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 3.5001 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 2.7556 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 3.0029 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 3.2645 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 1.5674 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 2.5070 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 0.6316 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 -0.7987 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 0.0019 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 0.2390 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 -1.7443 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -3.5497 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 -1.3630 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 -2.8948 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 -2.6023 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 -1.5751 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5024 1.6343 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -3.0906 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 -3.3579 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 4.5708 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 3.4000 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 1.6809 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 2.8824 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 3.1666 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 3.6167 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 3.1552 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 4.3325 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 1.2990 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 2.8950 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 1.4438 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 2.6067 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 0.9132 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3945 -1.0234 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9836 -0.9529 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0711 0.0780 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 0.7822 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6863 -0.5134 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1453 0.1033 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 -1.7219 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -2.2157 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2768 -3.0029 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -3.7109 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -4.5749 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -3.4465 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 -2.6359 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 -0.7075 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2901 1.7999 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7395 2.4116 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 -3.0090 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 -3.4561 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 2 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
9 12 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 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 2 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 2 0 0 0 0
14 41 1 0 0 0 0
15 17 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 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4E,7E,10E,13E)-1-bromononadeca-4,7,10,13-tetraene
4.2 InChI
InChI=1S/C19H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6+,10-9+,13-12+,16-15+
4.3 InChIKey
CKJOMAVHOLGUBD-CGRWFSSPSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCBr
4.5 Isomeric SMILES
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCBr
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)
