3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
-6.8482 -0.1375 -1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6267 -0.7398 -1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7198 -0.0507 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 -0.9382 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 0.2817 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 -1.0861 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 1.3564 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 -0.0127 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 1.2086 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 -2.0991 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7094 0.4410 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 -2.3914 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9790 2.6817 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 0.2147 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 0.3653 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9510 0.1770 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 0.7627 2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 0.1181 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 0.2006 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 -0.0681 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -0.0198 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0790 0.3957 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6088 -0.3260 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0811 -0.3339 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 2.0383 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 -2.6792 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 -2.7572 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 -1.7973 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 0.7674 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1065 -2.5226 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5506 -2.4692 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 -3.2310 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 2.5976 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 3.4328 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 3.0677 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 -0.1070 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9283 1.2357 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9429 -0.4455 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8741 -0.0198 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 1.7437 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 0.0172 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7471 0.8507 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 -0.1787 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 0.4902 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 -0.3577 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1428 0.4455 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6515 -0.3089 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6799 1.3944 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2514 -0.6061 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6062 -0.7731 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 24 1 0 0 0 0
2 50 1 0 0 0 0
3 24 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
4.2 InChI
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
4.3 InChIKey
IHUNBGSDBOWDMA-AQFIFDHZSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC
4.5 Isomeric SMILES
CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)OC
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)
