3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-8.2750 0.6505 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2650 -1.3805 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 0.4532 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 -0.3743 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -0.4439 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7675 0.5253 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 0.3867 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 -0.2518 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5548 -0.4630 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.5959 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8738 0.3143 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6482 -0.2336 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1431 -0.5389 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9037 0.6403 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4200 0.2795 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 -0.1599 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 1.0651 0.9887 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7840 1.1416 -0.7747 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4693 -1.0012 -0.8738 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4301 -1.0481 0.8902 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9806 -1.0703 -0.8481 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9811 -1.1183 0.9165 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7521 1.1748 0.9044 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7302 1.1837 -0.8562 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2835 1.0359 0.9565 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2966 1.0463 -0.8042 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0738 -0.9477 -0.8475 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1394 -0.8706 0.9061 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5595 -1.0878 0.9806 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5188 -1.1528 -0.7741 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3370 1.1834 -1.0162 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3663 1.3130 0.7399 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9293 0.9838 0.8807 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8516 0.9603 -0.8739 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6475 -0.8643 0.8507 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6718 -0.9152 -0.9064 H 1 0 0 0 0 0 0 0 0 0 0 0
8.0862 -1.2222 -0.8916 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1946 -1.1615 0.8648 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9199 1.2599 -0.9518 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8909 1.2962 0.8298 H 1 0 0 0 0 0 0 0 0 0 0 0
9.5283 0.9508 0.7113 H 1 0 0 0 0 0 0 0 0 0 0 0
9.4182 0.8848 -1.0584 H 1 0 0 0 0 0 0 0 0 0 0 0
10.2931 -0.3798 -0.1763 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.1107 0.1378 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
M ISO 8 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2
M ISO 8 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2
M ISO 8 33 2 34 2 35 2 36 2 37 2 38 2 39 2 40 2
M ISO 3 41 2 42 2 43 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosadeuteriotetradecanoic acid
4.2 InChI
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2
4.3 InChIKey
TUNFSRHWOTWDNC-RZVOLPTOSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=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([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)
