3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
-5.3546 2.9045 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2064 1.3732 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2653 -0.0323 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 -1.1454 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7489 -0.3507 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 -0.1823 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2638 0.7802 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1818 -1.9945 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 -2.1040 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 1.1321 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1376 1.7047 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2404 -0.7866 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 2.1402 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -0.1747 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -0.7172 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 -2.0980 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 -0.0629 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 -0.5078 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 0.2490 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 -0.1013 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -1.4579 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 0.7997 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6417 0.6320 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3853 0.0725 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5821 -1.0161 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0067 1.3524 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7434 0.4176 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0237 -2.6077 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 -1.3718 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 -2.6787 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 -1.5488 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 -2.7033 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3240 -2.8092 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 -1.7672 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 2.6775 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2735 2.8855 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 1.7010 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 0.7845 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3559 -2.5049 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 -2.8221 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1173 -2.1033 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 0.9320 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -1.4799 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 1.2303 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 -1.5154 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6297 -1.7116 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 -2.2466 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8520 1.7427 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1852 1.3076 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 23 1 0 0 0 0
2 49 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 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 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
4.2 InChI
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
4.3 InChIKey
GGCUJPCCTQNTJF-FRCNGJHJSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
4.5 Isomeric SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
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)
