3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
6.6936 2.7260 0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2285 2.2179 -1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 -0.2453 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -1.2688 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 -0.6628 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1864 -0.8083 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 0.3591 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 -1.7811 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2341 -0.1375 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 -1.2918 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2954 0.9242 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8262 -2.2257 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6901 0.4430 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2423 -1.7888 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7519 1.4820 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -0.4185 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0041 0.5758 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3089 1.9004 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2755 -0.0751 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 0.7143 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -2.2141 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 -1.4771 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9741 -1.5991 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -0.8932 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 0.1498 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 -0.6076 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 0.6179 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 1.2807 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 -1.9429 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -2.7533 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2593 -0.3965 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 -1.0523 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -0.2932 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7460 -1.1825 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0570 1.8466 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2813 1.1667 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 -3.2278 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -2.3268 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9278 -0.4884 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7151 0.2239 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3406 -1.8367 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9612 -2.5063 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7753 1.6983 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7410 1.1177 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5611 2.4177 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5043 -0.2623 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1043 0.4366 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9071 3.6259 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 48 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 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 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-hexadec-2-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/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+
4.3 InChIKey
ZVRMGCSSSYZGSM-CCEZHUSRSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(=O)O
4.5 Isomeric SMILES
CCCCCCCCCCCCC/C=C/C(=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)
