3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-2.4770 1.5922 1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 -0.7272 1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 -2.9293 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 -2.9619 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 -2.5143 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 -1.8179 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 -1.8255 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 -2.3473 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 2.4166 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 2.1277 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 -1.4381 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 2.5513 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 2.0034 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 2.8709 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 -1.2415 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 -0.7436 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 1.7009 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 1.5312 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8128 0.5833 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 2.9300 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 -1.7610 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 -3.4555 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 -3.7178 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 -1.8321 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -3.3921 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -1.3219 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4689 -1.0677 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 -0.9274 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -2.4925 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 -2.8784 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 -3.0865 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 1.6123 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 3.3417 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2265 2.9299 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 1.2033 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 -2.3500 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -0.8508 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 1.6289 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 3.3430 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 1.1958 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7965 2.9384 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 3.8302 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 2.1092 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 -0.6938 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 -0.5515 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3934 -1.3640 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 2.5087 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9961 1.1993 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 1.0003 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 3.7032 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 1.9715 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6109 3.1630 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7641 -1.0331 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 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 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 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 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 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 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-12-oxooctadec-9-enoic acid
4.2 InChI
InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-
4.3 InChIKey
QHEOVCWNVASAFS-XFXZXTDPSA-N
4.4 Canonical SMILES
CCCCCCC(=O)CC=CCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCCCC(=O)C/C=C\CCCCCCCC(=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)
