3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.4801 -1.7764 -0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 -2.8061 0.6438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 -1.1543 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 1.1945 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 -0.9651 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.3655 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5728 2.6312 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3948 -0.7297 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 0.6797 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -1.4338 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -1.4933 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -0.6643 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 -0.3543 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 -1.1118 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 -0.6997 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8061 -1.4639 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 -1.0517 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8380 3.5248 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 1.1153 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 4.2499 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3942 1.9433 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 0.7650 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 2.9789 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 2.7379 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 1.3207 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 -0.9203 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9828 -0.6672 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 -1.1381 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5900 -0.4066 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 -1.7597 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 -1.0363 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2254 3.5901 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 1.5164 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6912 -3.2206 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -2.0984 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 4.8797 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 4.2274 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 2.9910 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 1.5948 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 12 1 0 0 0 0
3 35 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
4.2 InChI
InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2
4.3 InChIKey
OPGPFZQBCIAFLI-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C
4.5 Isomeric SMILES
-
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)
