3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
1.2237 0.8909 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 1.8908 -0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 1.5629 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9620 0.2013 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 1.7254 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -0.9484 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 1.9488 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 1.6559 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 -2.0212 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 2.1514 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 -3.0815 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 -2.2778 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 0.9002 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 -0.4900 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 -1.5985 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 -0.6223 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -1.8879 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 2.3573 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4050 1.7131 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0778 0.1166 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 0.1718 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -0.8897 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 1.9830 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 2.4154 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 0.6757 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 1.8119 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 2.8101 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 2.6366 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9239 -3.1766 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 -2.8563 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -4.0488 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -3.2541 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 -1.5395 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 -2.2855 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7308 -1.3756 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 -1.7229 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 -2.5644 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9779 0.2566 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 -1.9702 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5994 -2.7930 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 -1.8646 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-2-methylbut-2-enoate
4.2 InChI
InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+
4.3 InChIKey
OGHBUHJLMHQMHS-KRDNBFTESA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OCC=C(C)CCC=C(C)C
4.5 Isomeric SMILES
C/C=C(\C)/C(=O)OC/C=C(\C)/CCC=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)
