3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 61 0 0 0 0 0 0 0999 V2000
-2.7936 2.2597 0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5663 -2.0319 -1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 1.4618 1.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 3.0974 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 0.1891 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 -0.2713 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 -0.1988 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3696 0.0930 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 0.2514 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5239 -0.4003 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -0.0706 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8792 -0.0660 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 0.3730 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0326 -0.5298 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 0.1257 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3868 -0.2257 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 0.9960 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 -1.2256 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4607 -1.5782 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 -0.6700 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5355 -0.7155 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5662 0.6561 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 -2.8381 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3782 -1.0168 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2509 -3.1819 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9301 -2.2724 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 3.2342 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6460 4.5554 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 -0.2437 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 1.2786 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9598 -1.3590 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 0.1732 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 0.2427 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 -1.2873 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 -0.3510 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4364 1.1807 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 1.3332 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -0.2285 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4526 0.0602 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4431 -1.4852 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 0.4175 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 -1.1509 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9539 1.0163 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9566 -0.5458 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 -0.1023 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1564 1.4456 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9669 -0.0343 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9461 -1.6086 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4893 0.8540 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4507 -0.7060 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5195 -0.2317 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4804 -1.7985 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4941 -0.4866 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 -3.5657 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9271 -0.3243 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6813 -4.1593 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8901 -2.5406 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 4.8044 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 5.3344 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 4.5138 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 26 2 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
4.2 InChI
InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3
4.3 InChIKey
QDRXWCAVUNHOGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)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)
