3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
2.5505 2.9229 0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3301 3.3725 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2139 -3.1890 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -2.3862 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 -3.3462 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 -2.2392 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 -2.0166 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 -1.4187 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8824 -2.1748 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 -1.2997 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6558 -0.8676 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 -0.4498 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 0.0078 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 2.0212 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 2.0371 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6891 -0.2994 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 1.2560 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 2.5573 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 2.5250 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 2.9873 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2013 -2.7223 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 -4.1916 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -2.8690 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 -1.3821 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1898 -3.9979 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -3.8559 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 -3.2333 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1162 -1.7543 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 -1.5065 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 -1.3683 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 -0.4179 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 -1.8896 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 -2.7486 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 -2.7800 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 -2.2991 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 -0.8493 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -1.1148 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 -0.3590 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 0.5447 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -0.9085 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 -0.4046 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8593 3.0635 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 1.7099 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 1.0202 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5093 2.6561 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1778 -1.2745 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2763 0.3106 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7070 0.1884 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2527 1.7894 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 1.9651 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 3.5852 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3980 1.5003 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 3.1727 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 3.2190 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-octadec-6-enoic acid
4.2 InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
4.3 InChIKey
CNVZJPUDSLNTQU-SEYXRHQNSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC=CCCCCC(=O)O
4.5 Isomeric SMILES
CCCCCCCCCCC/C=C\CCCCC(=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)
