3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
8.8677 0.5594 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8121 -1.4465 -0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 0.5303 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 -0.3517 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 -0.2653 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6628 0.4885 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 0.6119 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9125 -0.3938 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 -0.2414 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 0.4435 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 0.5817 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4342 -0.4386 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2432 -0.2723 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7339 0.3474 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4965 0.6009 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9777 -0.5278 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7617 -0.2260 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 1.2287 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 1.1386 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -0.9272 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 -1.0732 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 -0.8431 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -0.9914 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 1.1974 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 1.0787 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 1.3081 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3715 1.2147 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -1.1166 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 -0.9686 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 -0.8352 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -0.9536 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2438 1.1819 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1441 0.9996 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 1.1888 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 1.2817 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4766 -0.9834 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3583 -1.1929 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2102 -0.9415 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 -0.9124 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8252 1.0904 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6912 0.9026 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5295 1.2684 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4820 1.2040 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9386 -1.2582 -1.0476 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.0743 -1.0716 0.7116 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.8742 0.0854 -0.3675 H 1 0 0 0 0 0 0 0 0 0 0 0
9.6930 0.0291 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
M ISO 3 44 2 45 2 46 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
15,15,15-trideuteriopentadecanoic acid
4.2 InChI
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/i1D3
4.3 InChIKey
WQEPLUUGTLDZJY-FIBGUPNXSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC(=O)O
4.5 Isomeric SMILES
[2H]C([2H])([2H])CCCCCCCCCCCCCC(=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)
