3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-6.3094 -0.9359 -1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1506 0.3643 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -2.0952 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 -1.2849 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 -2.6456 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 2.1103 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 1.9513 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 -0.8007 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 2.9473 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 1.0884 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -3.5378 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7867 0.0956 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 3.1547 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 0.9035 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -2.8676 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0163 1.3813 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 1.8695 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 0.0679 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -1.6499 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6470 -0.1167 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7280 -1.4666 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 -2.9303 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -1.9056 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1918 -0.4298 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 -1.8130 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 -3.2385 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 1.1169 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 2.5887 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 1.4923 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 2.9389 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -0.2663 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 -1.6752 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 2.4681 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 3.9306 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 0.1067 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9419 1.5573 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 -3.9271 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4750 -4.4087 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 0.3483 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7443 -0.4501 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 3.8038 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 3.6823 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8534 1.8860 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 0.4242 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 -3.6036 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9335 -2.5812 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 1.9806 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 1.2772 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 0.5542 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 -0.9241 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 -1.8926 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -1.2857 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -0.8311 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2374 -1.0852 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 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 8 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-octadec-9-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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
4.3 InChIKey
ZQPPMHVWECSIRJ-MDZDMXLPSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCCCCC/C=C/CCCCCCCC(=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)
