3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-7.0213 0.6218 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9285 -1.3708 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 -0.3981 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 0.5029 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 0.4275 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 -0.2736 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 -0.4748 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 0.6286 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 0.2988 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 -0.1996 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.5481 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 0.6695 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0955 0.2632 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9042 -0.1474 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -1.0103 -0.9699 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6747 -1.0856 0.7938 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4974 1.1286 0.8789 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4860 1.1842 -0.8813 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0228 1.1002 -0.8865 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9960 1.0554 0.8780 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -0.9432 0.8329 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8866 -0.9112 -0.9280 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1726 -1.1663 0.8284 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2189 -1.0899 -0.9301 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0710 1.2997 -0.8889 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0782 1.2574 0.8762 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5634 1.0347 -0.7658 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5611 0.8734 0.9831 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4023 -0.8210 -0.9529 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3863 -0.8906 0.8041 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7964 -1.3046 0.7594 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8287 -1.0886 -0.9877 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6185 1.2980 0.8957 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6699 1.3151 -0.8861 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1657 1.0084 -0.7054 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1327 0.7853 1.0546 H 1 0 0 0 0 0 0 0 0 0 0 0
8.9696 -0.3920 0.0268 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8388 0.0803 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 38 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
M ISO 8 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
M ISO 7 31 2 32 2 33 2 34 2 35 2 36 2 37 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosadeuteriododecanoic acid
4.2 InChI
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2
4.3 InChIKey
POULHZVOKOAJMA-SJTGVFOPSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)O
4.5 Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
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)
