3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
6.4998 -0.9994 -0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9358 0.6100 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 1.6543 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 2.6882 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 1.6456 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 2.7534 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 0.6955 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 1.4825 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 0.7735 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 1.1076 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 -0.1817 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 -0.1466 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 -1.6540 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -2.5204 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 -1.3777 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8795 -2.7843 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6422 -0.1106 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 -3.6357 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 0.6510 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 1.8585 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 3.6789 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6422 2.4938 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 2.6643 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 1.3904 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 3.5889 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 2.9960 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 0.9299 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 -0.3322 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 1.6449 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 0.6523 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 1.8014 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 0.5429 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 1.9163 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 1.0300 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 -1.2111 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 0.0609 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0040 -0.0394 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -2.1818 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3328 -0.7489 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 -3.4781 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 -2.0260 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0796 -2.2322 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -3.2942 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3361 -1.8339 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8683 -4.6070 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5275 -3.1369 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 -3.8128 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3794 -0.9849 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 48 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-hexadec-11-enoic acid
4.2 InChI
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-
4.3 InChIKey
JGMYDQCXGIMHLL-WAYWQWQTSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCC/C=C\CCCCCCCCCC(=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)
