3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-1.3245 0.1868 1.8038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 -3.7727 -1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6609 0.9451 0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 -0.3970 -0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0192 1.0281 -0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2627 1.6295 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 0.8837 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -0.4359 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 1.4199 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2815 1.7735 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -1.4357 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 0.6906 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -0.7296 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 -2.1498 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 -2.8561 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -3.1495 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 3.1012 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 1.1025 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 1.1830 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0108 -1.2572 -2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 -2.3283 2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 -4.6135 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 3.7854 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 1.7867 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 3.1281 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6119 0.4812 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9227 1.1840 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 2.6418 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 1.7502 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -0.1699 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 0.8968 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 2.4879 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7131 1.3376 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 -0.3872 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 0.8242 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 3.6640 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 0.0698 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1996 1.0163 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4752 2.2563 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -1.4261 -3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 -1.9690 -3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 -0.2721 -3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 -3.3480 3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6853 -1.6927 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 -2.0526 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1273 -5.1075 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -4.8032 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -5.1014 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 4.8310 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6066 1.2774 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4782 3.6614 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4994 0.4965 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 26 1 0 0 0 0
3 52 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 36 1 0 0 0 0
18 24 2 0 0 0 0
18 37 1 0 0 0 0
19 26 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 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 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
4.2 InChI
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
4.3 InChIKey
ZBVKEHDGYSLCCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C
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)
