3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
-7.1640 0.1939 0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9910 -0.7625 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 1.3128 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 2.1518 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 1.5406 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 1.9047 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 0.6702 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4561 2.7876 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9162 0.8502 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 -2.2797 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8799 -2.6178 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 2.5259 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -2.0881 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 -2.8878 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6379 1.6049 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 0.7218 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 -1.7770 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0486 0.0065 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 -0.5651 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 -3.2928 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3513 1.5445 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9111 0.2512 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 3.2146 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 1.9320 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 1.3061 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7626 2.5979 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 2.0841 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5652 0.8475 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3171 -0.3852 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7859 0.9135 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 2.6741 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 3.8424 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2271 1.9001 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 0.5749 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -1.3719 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -3.0879 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -3.5029 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 -1.7937 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 3.1240 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 -1.3335 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2033 -3.0129 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 -3.6830 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 -1.9896 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5505 1.5207 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 0.5500 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 1.2447 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3114 -2.6426 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 -0.5057 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 -4.2190 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -3.4564 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -2.5128 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9139 -0.3540 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 1 0 0 0 0
2 18 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 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 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 16 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9Z,12Z)-octadeca-9,12-dienoic acid
4.2 InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
4.3 InChIKey
OYHQOLUKZRVURQ-HZJYTTRNSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\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)
