3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
2.5362 1.8395 0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 2.6294 -0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 -2.9038 1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2951 -1.6176 -0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 -3.5670 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 1.1727 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 0.2014 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 1.1847 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5575 0.2056 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 2.1467 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4441 -0.8261 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 2.1418 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8700 -0.8815 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 3.0983 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7512 -1.9296 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 3.1317 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1738 -1.8908 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 1.7268 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 0.3330 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5787 0.0023 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 -0.6463 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -1.9563 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 -1.3078 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 -2.2871 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0956 0.9069 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5745 2.1847 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 -0.8141 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 0.4283 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 1.4603 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 0.1704 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9837 1.2064 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5609 0.0078 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2018 3.1629 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7435 1.8777 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9864 -1.8184 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4826 -0.5985 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 2.4353 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 1.1227 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8277 -1.0911 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3313 0.1079 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 4.1107 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 2.7740 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3287 -2.9285 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7712 -1.7518 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 3.8390 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 3.4626 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6336 -0.9131 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7872 -2.6488 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1916 -2.0911 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2209 0.7609 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -0.4185 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 -2.4953 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7138 -0.8167 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 -4.1033 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 23 1 0 0 0 0
4 53 1 0 0 0 0
5 24 1 0 0 0 0
5 54 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dodecyl 3,4,5-trihydroxybenzoate
4.2 InChI
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
4.3 InChIKey
RPWFJAMTCNSJKK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)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)
