3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-9.9147 1.1616 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9538 -0.0935 1.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3799 -0.8126 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 -0.6050 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 -0.1489 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1348 -1.2302 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 -0.2922 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 -1.0278 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 0.3239 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 -1.5989 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4177 0.0961 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 -1.4520 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5996 0.7435 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1465 -1.9635 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6582 0.2597 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9032 -1.2041 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4700 1.1521 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8677 0.5485 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2748 2.6465 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1507 3.4969 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -1.8857 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2742 -0.3929 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 0.4694 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 -1.0381 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 -0.5839 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 0.9182 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 -2.3037 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -0.7900 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 0.1544 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 -1.3606 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 0.0420 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -1.5131 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9497 1.4010 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2177 -0.0975 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 -2.6624 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7076 -1.1009 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 0.5092 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5932 -0.9809 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1102 -0.4075 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9141 -2.0130 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7327 0.2961 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4258 1.8195 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3862 -3.0188 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 0.5102 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9339 0.4864 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7455 -1.6579 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1956 0.9381 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5352 0.9056 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 2.9158 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5195 2.8671 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9127 3.3198 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2109 3.2728 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9939 4.5596 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7507 1.0339 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 54 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 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 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
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-octadec-13-enoic acid
4.2 InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5-
4.3 InChIKey
BDLLSHRIFPDGQB-WAYWQWQTSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCC/C=C\CCCCCCCCCCCC(=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)
