3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
-6.5426 0.6405 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -0.3195 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 1.5650 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 1.8038 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 2.3214 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 1.0014 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 2.0243 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3188 1.1906 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 -3.5152 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 -2.7483 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7577 -3.0415 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 -3.1741 -2.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 2.7349 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 2.2876 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4446 -1.5983 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5655 0.4162 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 -2.3644 -3.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9648 0.9577 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 -0.6614 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 -0.9457 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 1.1367 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 0.2884 2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 1.8602 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 0.4911 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 2.8725 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 1.5138 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 2.0643 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 3.3994 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 -0.0642 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 1.2999 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 2.3087 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7174 0.9414 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 0.8557 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5843 2.2519 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -3.4097 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -4.5846 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -2.8904 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -1.6736 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 -3.6409 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 -3.2639 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 -4.2350 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 -3.0742 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 3.7227 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 -1.3072 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 2.9199 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 -2.4651 -3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 -2.7116 -4.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -1.3027 -3.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 0.4172 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 0.3493 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 0.3543 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -1.3651 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -1.6983 2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 1.9834 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 0.4953 3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3608 0.1414 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 56 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 2 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
15 19 2 0 0 0 0
15 44 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid
4.2 InChI
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
4.3 InChIKey
HOBAELRKJCKHQD-QNEBEIHSSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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)
