3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-9.7750 -0.6527 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5755 -1.3532 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 0.5477 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 0.7074 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 1.2281 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 0.0291 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 1.0819 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 0.2319 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 1.8541 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1366 -0.3980 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 1.7388 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4347 -0.1947 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9468 2.5221 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6519 -0.3516 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8480 0.5724 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6254 -1.8158 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8560 2.0023 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4168 -2.7468 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6284 -0.7980 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3753 -4.2049 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 -0.5228 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 0.9421 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 0.2950 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 1.7770 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1009 2.2938 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 0.8118 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 0.4413 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4176 -1.0432 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 0.0207 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 1.4558 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 1.3063 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 -0.1924 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 1.4725 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 2.9109 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9614 -1.4740 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2570 0.0129 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0699 0.6858 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 2.1352 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6233 0.8770 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3453 -0.6577 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 3.5716 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6933 -0.0073 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2626 -0.2892 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 0.1941 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2754 0.5383 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5842 -2.1579 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0294 -1.8865 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 2.6401 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4620 -2.4177 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0223 -2.6691 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 -4.5793 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7964 -4.3275 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9560 -4.8227 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5450 -1.0455 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 54 1 0 0 0 0
2 19 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 19 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 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 18 1 0 0 0 0
16 46 1 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
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-12-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/h6-7H,2-5,8-17H2,1H3,(H,19,20)/b7-6-
4.3 InChIKey
OXEDXHIBHVMDST-SREVYHEPSA-N
4.4 Canonical SMILES
CCCCCC=CCCCCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C\CCCCCCCCCCC(=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)
