3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
-1.6623 2.2203 -2.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 2.7111 -0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 2.3112 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 2.1793 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0889 2.0024 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 2.4671 2.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5660 2.1981 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8189 2.3087 2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 1.2388 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -0.1482 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8490 0.0127 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 -1.0950 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 0.3955 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 -1.4944 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -1.8256 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6574 -1.8570 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 -3.1993 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 -3.4812 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 -3.8957 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 1.8866 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 -2.1797 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 -2.7558 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 3.3291 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 1.6312 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 2.8740 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 1.1659 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 1.0053 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 2.6876 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 1.7843 3.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 3.4869 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 3.1764 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 1.2872 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 2.5238 3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 2.9957 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 1.4674 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 -0.1505 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6268 -0.5005 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 0.4630 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 0.4536 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 -1.1965 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 -0.0397 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 0.0146 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 -1.9286 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9098 -1.6633 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 -2.4724 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 -1.4564 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 -1.1821 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6681 -3.6440 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 -2.8705 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -4.3789 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1017 -4.8590 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 3.1923 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 52 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 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 2 0 0 0 0
7 31 1 0 0 0 0
8 32 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 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
21 22 3 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8Z,11Z,14Z)-icosa-8,11,14-trien-5-ynoic acid
4.2 InChI
InChI=1S/C20H30O2/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,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
4.3 InChIKey
GIOQWSLKUVKKAO-QNEBEIHSSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC#CCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\CC#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)
