3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 56 0 0 0 0 0 0 0999 V2000
-1.2554 -2.2164 -1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -1.7823 -1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 1.0051 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 2.1427 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 -0.3596 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 2.4099 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2595 2.6940 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 -2.1452 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0314 2.3854 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 -0.8048 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 -2.0483 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 1.4102 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9483 -1.9191 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2597 -1.1407 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 2.1873 -2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -2.0897 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 1.7013 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -1.8299 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 -2.0005 -1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 -1.8732 2.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 1.9532 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 -1.8706 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 1.9524 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 2.2387 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9839 0.9563 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 1.2519 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9392 1.9391 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 3.0645 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 3.3482 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 3.2672 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 -2.6422 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -2.8320 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 2.5803 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -0.1432 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 0.8425 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 0.7756 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8396 -2.0922 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2128 -1.3544 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 -0.5562 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 3.0745 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 1.3372 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 1.9788 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0828 1.7210 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 -1.7273 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -2.0299 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 -1.6904 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 -2.8281 2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 -1.0612 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 1.1100 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 1.8899 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 2.8779 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 3.2313 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2214 1.4933 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 2.2120 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -2.2186 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1727 -1.6861 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 55 1 0 0 0 0
2 22 1 0 0 0 0
2 56 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
4.2 InChI
InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
4.3 InChIKey
JWDIUXFSIWOGDP-VZRGJMDUSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC=C(C)CCC=C(C)CCC=C(C)C)O)O
4.5 Isomeric SMILES
CC1=CC(=CC(=C1C/C=C(\C)/CC/C=C(\C)/CCC=C(C)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)
