3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
-6.2693 -1.3085 0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 2.6007 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 2.0516 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 3.3579 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 2.5465 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 1.3607 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7229 1.2879 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 0.7291 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 0.5354 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2903 -0.0222 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2357 -0.7050 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 -0.6596 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 -2.2661 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 -1.9134 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2759 -2.9073 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 -2.0220 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3034 -2.6655 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 3.2903 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 1.7859 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 1.3276 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 2.8683 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 4.2391 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 3.7364 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 2.2723 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 3.1927 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8078 0.5770 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 2.0862 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 1.5678 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 0.6176 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 0.0348 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 1.5168 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 0.3109 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 1.1876 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9357 -0.8013 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8868 0.6617 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 -0.6003 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 -1.4024 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5950 0.0986 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -1.3953 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6702 -2.9700 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -3.8620 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 -3.1415 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 -2.7401 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -1.0846 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 -1.7640 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -3.5923 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 -1.9864 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 -2.9006 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8256 -1.7057 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 49 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 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 43 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-hexadec-11-en-1-ol
4.2 InChI
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-
4.3 InChIKey
RHVMNRHQWXIJIS-WAYWQWQTSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCCCO
4.5 Isomeric SMILES
CCCC/C=C\CCCCCCCCCCO
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)
