3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
7.5021 0.7288 -0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6085 -0.6991 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5123 -1.3547 -0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6203 1.3444 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 0.4346 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -0.4793 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 -0.3757 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4669 0.3293 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5798 0.5404 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 -0.5859 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 -0.2181 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 0.2267 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1570 0.6614 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2356 -0.6602 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4428 -0.1331 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5280 0.1250 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7951 0.1154 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 1.1054 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0362 1.0647 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 -1.0970 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 -1.1621 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -0.9910 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -1.0596 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4660 0.9627 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5219 0.9969 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 1.2230 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 1.1639 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 -1.2357 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 -1.2366 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -0.8112 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 -0.9414 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 0.8701 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9869 0.8963 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0949 1.2547 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 1.3418 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2582 -1.3089 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 -1.2873 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4509 -0.1966 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9272 -0.4936 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5476 0.9085 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9245 -0.4917 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
12-methoxy-12-oxododecanoic acid
4.2 InChI
InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15)
4.3 InChIKey
REGGDLIBDASKGE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCCCC(=O)O
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)
