3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 61 0 0 0 0 0 0 0999 V2000
-4.7907 -3.5170 -0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5195 -1.2063 -1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 -1.6700 0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 1.4213 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 1.4042 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 2.3385 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 0.5121 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5698 2.3801 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 0.5224 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 3.2693 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5355 -0.3375 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 3.3730 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8974 -0.2691 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 2.0657 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9249 -1.1551 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 1.2702 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2962 -1.0596 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9455 0.0774 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3275 -1.9133 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 -1.1869 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3258 0.2562 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2795 -2.2723 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1831 -0.8293 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6599 -2.0936 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 -1.3804 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 1.7627 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 0.4031 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 1.0450 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 2.4258 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 3.3523 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 1.9846 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -0.5151 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 0.8604 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 1.3604 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 2.7552 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3165 0.1699 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8270 1.5554 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 4.2802 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 2.9003 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -0.0146 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1922 -1.3791 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 4.0569 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 3.8497 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7933 -0.5870 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2492 0.7695 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 2.3171 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1383 1.4312 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5820 -2.1969 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 -0.8516 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 0.9600 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 1.9497 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2245 -1.3844 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6359 -0.0173 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4474 -1.5909 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0335 -2.9678 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3001 -1.8313 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7477 1.2359 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2579 -0.6899 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 -2.9301 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 -4.1376 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 -1.3328 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 60 1 0 0 0 0
2 25 1 0 0 0 0
2 61 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 57 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-hydroxy-6-pentadecylbenzoic acid
4.2 InChI
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
4.3 InChIKey
ADFWQBGTDJIESE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)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)
