3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 57 0 0 0 0 0 0 0999 V2000
0.0305 4.2483 1.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 4.0382 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 -1.0538 -1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 -2.8910 0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 1.2300 -1.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 -2.2947 2.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3719 0.4109 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3886 -0.7049 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9928 0.2177 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7889 -0.4827 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.3370 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7801 -1.5900 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 1.0957 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1604 -1.3141 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 2.1504 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1593 -2.3943 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 1.9533 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 0.7134 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 3.5568 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -0.1817 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 0.4400 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 -1.4601 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 -0.8192 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0235 -1.7056 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 -0.0404 2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4645 -0.5398 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -3.9196 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 1.3598 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2496 0.5162 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -1.6471 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4776 -0.8378 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 0.1518 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 -0.7423 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7131 -0.4023 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1740 0.4787 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 2.2856 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 1.4285 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4045 -2.5533 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8590 -1.6662 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 0.1070 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 1.1249 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5308 -0.3434 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0890 -1.2599 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1384 -2.1779 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2787 -2.4505 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8342 -3.3750 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 2.8060 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 0.9953 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6919 -0.4167 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -0.6699 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2698 5.1765 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 0.5426 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1867 -0.7279 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8281 -1.0407 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 -4.1039 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 -3.6922 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 -4.8397 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 51 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 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 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 19 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
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid
4.2 InChI
InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+
4.3 InChIKey
AALSSIXXBDPENJ-FYWRMAATSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=CC1=C(C(=O)C(=C(C1=O)OC)OC)C)C(=O)O
4.5 Isomeric SMILES
CCCCCCCCC/C(=C\C1=C(C(=O)C(=C(C1=O)OC)OC)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)
