3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 59 0 0 0 0 0 0 0999 V2000
6.6893 -0.6925 -0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7540 0.1043 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1540 0.2380 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4741 -0.5242 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2289 -1.9777 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 -0.0848 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3607 -2.0643 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1797 -1.1146 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6534 -0.1557 -2.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5232 1.7416 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8879 0.7723 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 -1.4680 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 0.3093 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 1.1000 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5389 2.5876 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 0.4542 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 1.0259 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 0.2793 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5971 0.7572 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5840 -0.1442 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 2.2354 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0609 0.0894 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5609 -1.4769 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0536 -0.5911 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0704 -1.4004 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0053 -0.0423 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1497 -0.4740 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1833 -2.4851 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7486 -2.5064 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9778 -1.8568 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 -3.0979 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 0.4499 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 -1.2055 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4346 -0.0048 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 2.1041 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7219 2.3640 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4066 1.9218 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0640 1.8358 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 -1.8300 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -0.6157 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 -2.2697 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 -0.7644 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 3.1214 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 2.7972 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 3.0341 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2475 -0.6269 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 2.0967 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 -0.7955 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 -1.1926 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 2.5702 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8796 2.5262 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3173 2.7997 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3386 1.1368 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4176 -0.2395 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0884 -1.1613 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2694 -2.5095 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5727 -1.7161 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4068 -2.0502 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3922 -0.3777 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] propanoate
4.2 InChI
InChI=1S/C23H34O2/c1-7-22(24)25-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-23(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+
4.3 InChIKey
SFRPDSKECHTFQA-ONOWFSFQSA-N
4.4 Canonical SMILES
CCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
4.5 Isomeric SMILES
CCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
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)
