3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-10.1272 0.4853 -0.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2369 0.2680 1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -1.4248 -0.5041 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8539 -2.0978 -0.6100 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7244 -2.7809 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -0.2366 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 -1.5695 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9889 -0.1438 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7638 -0.4405 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 0.0353 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 0.0740 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 0.0881 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7047 1.1751 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 0.1960 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9058 1.6687 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0453 0.2753 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 0.3960 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6411 2.7856 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5877 0.4001 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7497 0.4536 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0917 0.3929 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 -1.3497 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 -2.4924 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 -2.8671 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 -3.6267 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 -0.2181 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 0.6709 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 -1.2832 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6951 -2.4054 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -1.0462 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 0.7047 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1216 -0.8000 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 0.3908 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 -0.7970 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 0.9554 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5864 0.4593 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6286 -0.7574 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 -0.8125 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 0.9439 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0263 2.0130 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0466 0.7952 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -0.6698 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 1.0864 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5729 2.0338 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5988 0.8390 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1782 -0.6203 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 1.1353 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 -0.4407 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 1.3152 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9836 3.6448 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0144 2.4449 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4966 3.1228 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6444 1.2556 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6758 -0.5012 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6880 -0.3938 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7013 1.3850 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9945 0.4417 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-[(1R,2S)-2-hexylcyclopropyl]decanoic acid
4.2 InChI
InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1
4.3 InChIKey
IJKRDVKGCQRKBI-ZWKOTPCHSA-N
4.4 Canonical SMILES
CCCCCCC1CC1CCCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O
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)
