3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-2.3871 -0.0220 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 1.4281 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 -1.0206 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -0.2094 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 -0.1968 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5174 1.6753 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 1.9169 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 1.9072 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6878 -1.8772 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 0.6501 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 -2.5682 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7336 -1.5619 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 -0.6075 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9706 2.1443 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 -1.6584 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 2.1618 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7139 1.6151 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 -0.9279 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4249 0.5267 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 -0.0934 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0822 -1.2096 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 0.5474 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 -1.1799 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 -0.0711 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 1.5657 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 2.8038 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 1.9783 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -2.0126 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 0.6633 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3011 0.6951 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 -3.2018 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 -3.2438 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 -0.6666 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 2.3465 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 1.2754 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6230 3.0148 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 -1.4362 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 -2.6737 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 -0.9832 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 9 2 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
4.2 InChI
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
4.3 InChIKey
FAMPSKZZVDUYOS-HRGUGZIWSA-N
4.4 Canonical SMILES
CC1=CCC(C=CCC(=CCC1)C)(C)C
4.5 Isomeric SMILES
C/C/1=C\CC(/C=C/C/C(=C/CC1)/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)
