3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
-4.4503 -2.1876 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 0.1005 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1314 0.2838 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 0.1143 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 1.2940 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 0.2840 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 1.7711 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 0.0484 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4447 0.9840 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 0.2475 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3818 -0.5089 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 0.0541 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2793 -1.2434 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 0.1807 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9471 -1.1628 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7105 -0.0929 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0447 0.0409 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2639 -0.1598 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5657 0.0565 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7810 -0.1040 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -0.4574 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 1.2696 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 0.8414 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9088 -0.8788 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 1.0780 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 2.0933 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 1.2940 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -0.4226 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0868 1.7373 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3711 2.8209 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 0.7412 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -0.9684 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3142 1.4117 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6222 1.1236 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 1.2557 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 -0.4573 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2722 -0.6556 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3459 -0.9491 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 -0.9376 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 0.7885 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5453 -2.3067 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1778 -0.8965 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 1.1874 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -0.5283 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6356 -1.1031 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7007 0.6048 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0968 1.0369 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0757 -0.6860 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2453 -1.1714 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2155 0.5432 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6309 -0.6605 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5764 1.0607 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7001 0.0531 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8182 -1.1086 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7625 0.6229 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 4 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 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-dodecylazepan-2-one
4.2 InChI
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3
4.3 InChIKey
AXTGDCSMTYGJND-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCN1CCCCCC1=O
4.5 Isomeric SMILES
-
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)
