3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-7.2025 1.5734 -0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4773 -0.2565 -0.4377 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9814 -1.4868 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 0.4266 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4177 -0.9107 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8036 0.4294 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 -0.2504 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6949 0.4574 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -0.2716 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 0.4519 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0932 -0.2952 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 0.4139 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6507 -0.3082 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 0.3881 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1756 -0.3365 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4703 0.3379 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7277 -0.3627 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4270 -0.4205 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8889 -2.4398 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 -1.6075 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2299 1.4703 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 0.4559 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1055 -1.3351 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8834 -0.8883 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 -0.2877 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9548 -1.2920 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6855 1.4893 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 0.5069 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 -1.2964 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -0.3428 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 1.4696 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8211 0.5422 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 -0.3700 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -1.3182 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 0.5081 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 1.4334 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -1.3336 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -0.3859 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9310 1.4250 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 0.4215 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1596 -1.3704 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1719 -0.3894 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4842 1.3756 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4902 0.3761 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6196 0.1609 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7673 -1.3938 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7607 -0.3841 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-dodecylcyclobutan-1-one
4.2 InChI
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3
4.3 InChIKey
VVKRFZDUZMLMQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC1CCC1=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)
