3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
11.1672 -0.5129 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1374 0.5677 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0899 -1.4447 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 -0.3374 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 0.4909 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 0.5058 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4172 -0.3577 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6985 -0.3295 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 0.5221 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 0.5030 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -0.2749 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2204 -0.3760 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2245 0.6038 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 0.4143 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4993 -0.2472 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7753 -0.4651 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7693 0.6014 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0460 0.3591 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0355 -0.2228 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 -0.8826 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -1.0913 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 1.0710 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 1.2151 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4415 1.2400 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3795 1.0739 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -1.0691 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -0.9437 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -0.8631 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 -1.0933 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 1.1283 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 1.2226 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9333 1.0144 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 1.2777 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 -0.9851 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0269 -0.8702 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1811 -1.1261 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 -0.9256 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 1.2008 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2509 1.3050 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5728 1.1529 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5183 0.9776 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5303 -0.8683 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4737 -0.9386 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7332 -1.2249 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 -1.0183 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7321 1.2384 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8336 1.2401 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1431 1.0875 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0505 0.8893 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9612 0.0388 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9620 0.0397 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 19 1 0 0 0 0
2 51 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 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 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
16-hydroxyhexadecanoic acid
4.2 InChI
InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
4.3 InChIKey
UGAGPNKCDRTDHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCCCCCC(=O)O)CCCCCCCO
4.5 Isomeric SMILES
-
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)
