3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
-8.2385 2.9853 0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 3.1284 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 -1.5166 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9018 -1.4579 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 -0.9132 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6255 -2.9097 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4604 0.5286 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3031 -3.5057 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7871 1.0936 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 -2.7971 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0287 2.4919 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2159 -2.1485 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 1.2183 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3536 1.1398 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 -0.8911 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 0.0602 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4965 0.0477 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 1.0834 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9019 2.1738 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 -0.2331 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 0.4221 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9018 -1.3931 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 -0.8156 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0504 -1.5482 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2196 -0.9536 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 -2.9807 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4436 -3.5393 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 1.1627 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4354 0.5662 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2489 -4.5557 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -3.5074 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 1.1234 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6111 0.4594 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9285 -2.8301 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -2.0943 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3753 3.8989 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8377 2.1661 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 1.3306 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8080 1.6635 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1996 0.6597 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 -0.8124 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0309 -0.8409 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 -0.9510 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 1.5390 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0910 2.7170 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5122 1.6951 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5273 2.9005 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 -0.2125 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 0.3694 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 36 1 0 0 0 0
2 11 2 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid
4.2 InChI
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+
4.3 InChIKey
OYKAXBUWOIRLGF-VMBRNALUSA-N
4.4 Canonical SMILES
CCC=CCC=CC=COC=CCCCCCCC(=O)O
4.5 Isomeric SMILES
CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=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)
