3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
5.7619 3.6722 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6657 1.6639 0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 -1.7674 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 -2.3443 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 -0.2435 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 -3.8719 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 0.2784 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 -4.4459 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 1.7955 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 1.6189 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2462 3.1327 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -3.9562 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 1.0187 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7151 3.7756 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1978 -3.2981 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 -2.8144 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 -0.4712 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7182 2.3268 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 -1.3365 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 5.2667 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 -2.0565 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -2.2197 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 -1.8908 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 -2.0443 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 0.0493 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 0.2165 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 -4.1786 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -4.3117 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 -0.2051 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4628 -0.0057 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 -5.5390 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2683 -4.2149 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 2.2822 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1756 2.0753 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 1.4139 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 1.1537 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9876 3.3396 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3095 3.6064 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9758 -4.1615 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 1.4972 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4116 1.2651 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 3.2775 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9572 3.6139 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -3.1098 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 -3.0775 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 -3.3320 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 -0.8613 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -0.9819 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7734 5.4611 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3184 5.6719 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 5.8052 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 4.0436 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 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 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9E,12E)-octadeca-9,12-dienoic acid
4.2 InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+
4.3 InChIKey
OYHQOLUKZRVURQ-AVQMFFATSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC/C=C/C/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)
