3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 64 0 0 0 0 0 0 0999 V2000
-5.7836 -1.1077 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 2.1203 0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 -0.5737 0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 2.4247 -2.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 2.5704 3.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 3.1491 2.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 0.7692 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 1.1452 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 -0.4876 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 0.5108 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 -0.2171 -2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 -0.8515 -2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 1.4336 -1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 0.8716 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2488 -1.2198 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 0.8343 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 1.3780 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 -0.0964 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0362 1.2276 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 0.0301 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2292 0.7420 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 -0.4553 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0590 -2.4697 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3373 -2.5900 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 -0.7572 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 2.0122 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2983 -1.8981 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6117 -1.8899 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2371 -1.4539 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9826 -3.9482 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2976 -3.1535 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5144 -0.6909 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 2.6413 2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8303 0.8375 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 -0.5050 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 -1.6287 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4137 -1.3161 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8132 -0.3181 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -0.0538 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 2.2562 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 1.8864 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -0.2577 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1567 1.0663 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 -1.1071 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5179 -3.3806 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 -1.0343 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0015 0.1814 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 0.9647 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9713 2.5472 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7618 -2.8421 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5776 -1.5884 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7638 -0.4725 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1177 -1.4295 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3076 -4.1487 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8571 -3.9945 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3027 -4.7540 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6139 -4.0080 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7233 -3.0190 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1070 -3.4112 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9453 -0.4873 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0144 0.2212 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3351 -0.8817 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 2.9749 4.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 13 2 0 0 0 0
5 33 1 0 0 0 0
5 63 1 0 0 0 0
6 33 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 33 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
4.2 InChI
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
4.3 InChIKey
GFWRVVCDTLRWPK-KPKJPENVSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
4.5 Isomeric SMILES
CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)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)
