3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 75 0 0 0 0 0 0 0999 V2000
-5.2409 -1.7433 -0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -0.7272 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5150 1.7777 2.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -3.7219 -2.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 2.8776 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1650 3.0407 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 3.2619 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5524 2.6420 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 2.4304 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 1.1980 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 2.7572 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0147 0.1566 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 1.9011 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 -1.2659 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 2.2052 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 -2.3444 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 1.4311 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 -2.3014 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8684 0.1864 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 -1.5276 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 1.9605 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 -3.0365 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 -0.5288 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -1.4889 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 1.2452 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 -2.9979 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4014 0.0005 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 -2.2241 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 -0.7662 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 -2.1823 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 -2.2069 -1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 -0.0090 2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 1.8411 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7342 3.5059 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 2.4508 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 4.0890 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 3.1358 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 4.3254 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 2.8164 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 3.3149 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 1.3644 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 2.6013 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1021 1.0444 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9730 1.0469 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 3.8196 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 2.5797 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 0.2831 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8678 0.3288 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 2.0629 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 0.8415 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 -1.3844 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7016 -1.4202 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 3.2790 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 2.0042 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 -2.2521 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 -3.3325 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 -0.1734 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 -0.9831 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6769 2.9301 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 -3.6375 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4412 -0.5009 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3096 -1.8474 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4103 -0.5628 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -1.8580 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 -3.1768 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 -1.4972 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1034 2.6423 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 -4.1931 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 -1.5523 -2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 -2.3682 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 -3.1832 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5825 -0.6841 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 0.7358 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 0.5430 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 31 1 0 0 0 0
2 24 1 0 0 0 0
2 32 1 0 0 0 0
3 25 1 0 0 0 0
3 67 1 0 0 0 0
4 26 1 0 0 0 0
4 68 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 12 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 17 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 18 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 57 1 0 0 0 0
20 24 2 0 0 0 0
20 58 1 0 0 0 0
21 25 1 0 0 0 0
21 59 1 0 0 0 0
22 26 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[12-(3-hydroxy-5-methoxy-4-methylphenyl)dodecyl]-3-methoxy-2-methylphenol
4.2 InChI
InChI=1S/C28H42O4/c1-21-25(29)17-23(19-27(21)31-3)15-13-11-9-7-5-6-8-10-12-14-16-24-18-26(30)22(2)28(20-24)32-4/h17-20,29-30H,5-16H2,1-4H3
4.3 InChIKey
ZERGSFDWJKBKBQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1OC)CCCCCCCCCCCCC2=CC(=C(C(=C2)OC)C)O)O
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)
