3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-4.8895 -1.2040 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4964 -0.4976 1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -2.3086 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -1.6529 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -2.2811 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 -1.6923 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -2.9052 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 -2.2466 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -1.0457 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 -0.8052 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 -0.6500 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 1.5917 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 0.4178 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 1.4351 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 2.8175 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 1.9784 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 2.0733 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0295 2.2289 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 1.8108 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0169 -0.6695 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 3.6052 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 -3.3473 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1173 -1.7907 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -2.1628 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 -0.6130 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 -1.2576 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 -2.8547 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 -1.1701 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -2.7357 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 -3.9536 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 -2.7842 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 -0.4115 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 -0.2180 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2028 -1.4323 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 1.7815 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 2.4778 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 0.4452 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7720 3.3556 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 3.6201 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 0.8824 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 1.7991 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 1.7210 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 2.2138 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8369 1.4980 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 1.2702 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9117 -0.8614 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9051 0.4114 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1294 -1.1644 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 3.8769 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 3.6225 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7768 4.3774 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 2 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
4.2 InChI
InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3/b5-4-,8-7-,11-10-,14-13-
4.3 InChIKey
BIRKCHKCDPCDEG-GJDCDIHCSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCCCCC(=O)OC
4.5 Isomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC
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)
