3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 58 0 1 0 0 0 0 0999 V2000
0.0630 1.9275 -1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 2.0860 1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 -2.6221 -0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9278 -1.5145 -0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2411 -2.8439 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 -2.2581 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 -2.0113 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -1.2814 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 -0.0078 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -0.9157 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 0.7953 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 0.4094 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 -3.7913 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 -2.2217 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 2.2980 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 0.8662 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 2.6554 -0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0410 -0.1470 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3363 2.2215 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 4.1639 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 2.1915 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 -2.5637 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 -1.6097 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -2.6432 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -3.9015 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 -3.3358 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6645 -1.9659 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -2.2453 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1149 -0.9513 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 -0.4723 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -1.3228 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 0.1036 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 0.4249 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9358 -0.8438 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 -1.7046 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 0.6681 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 0.4007 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 1.1915 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 0.3094 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9998 -3.7132 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 -4.7426 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3655 -3.8398 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -1.7674 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5584 -3.2811 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 -2.1525 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1196 2.7072 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 2.7868 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 0.9938 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 2.1738 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1996 -0.3849 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9810 0.2472 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8315 -1.0786 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5411 2.1551 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 2.9712 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2427 2.5844 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 4.6987 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 4.5383 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 4.4201 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 1.6528 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 59 1 0 0 0 0
2 21 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,6,10,14-tetramethylpentadecanoic acid
4.2 InChI
InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)
4.3 InChIKey
PAHGJZDQXIOYTH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)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)
