3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
2.1698 -0.0288 1.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 -0.7479 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 -0.3881 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 -0.4016 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 1.1204 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 -1.1573 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 -1.1630 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 1.8822 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7068 -0.6252 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4537 1.1073 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0541 -2.6562 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 1.5201 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 -0.2163 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3418 0.9915 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 0.1176 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 0.6454 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5247 -0.7452 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 -0.6154 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0209 -0.8059 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 1.5074 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0988 1.3439 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -1.0333 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -2.2284 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3149 -1.0054 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9894 -0.7477 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 1.7092 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 2.9576 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 -0.2134 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7711 -1.6956 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6096 -0.1487 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 1.6502 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 1.2930 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5825 1.5399 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 -0.9087 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 -2.8485 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 -3.1133 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9806 -3.1477 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 1.7149 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3301 0.8032 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 -0.0752 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1766 0.8339 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
4.2 InChI
InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+
4.3 InChIKey
MAGQQZHFHJDIRE-BNFZFUHLSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(=O)NCC(C)C
4.5 Isomeric SMILES
CCCCC/C=C/C=C/C(=O)NCC(C)C
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)
