3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
-1.6269 -0.4649 3.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 1.3207 1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 -1.8744 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6778 -0.6049 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 -2.0319 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 -0.4712 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 -3.3445 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 0.7860 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4022 -3.4703 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 0.8705 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 -2.3998 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 -1.4979 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -1.4539 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 2.0097 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 2.5697 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3112 -0.3324 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 1.2322 2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 1.3520 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8415 3.3568 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 0.9201 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 2.8048 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5135 0.7237 2.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 -1.9025 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 -2.7441 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 0.2700 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2915 -0.5678 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -1.1767 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 -1.9745 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 -1.3561 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 -0.4723 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -3.4181 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 -4.1902 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3118 0.7850 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 1.6764 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 -3.4840 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 -4.4422 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6395 0.0073 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6035 0.9044 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5273 1.7757 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 -2.3673 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -0.7710 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 -2.3886 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -1.3635 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 1.3611 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 2.8412 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 1.7546 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 3.2287 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 -0.5602 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 0.3790 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 1.8608 3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 0.7413 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 1.1655 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 4.4292 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 1.6545 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 3.4778 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 -0.7850 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 56 1 0 0 0 0
2 22 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 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 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 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 2 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5Z,8Z,11Z)-icosa-5,8,11-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/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-
4.3 InChIKey
UNSRRHDPHVZAHH-YOILPLPUSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCC=CCC=CCCCC(=O)O
4.5 Isomeric SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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)
