3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
2.7569 -2.5184 0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 0.8129 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 -0.2883 -1.6443 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 -0.7562 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1895 -0.6729 0.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7332 -2.1140 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 -3.0520 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 0.2234 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 -2.1285 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 0.3904 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 0.5258 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3964 1.4009 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 0.2472 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6227 1.7297 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5956 2.6271 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 0.7573 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 1.4252 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1163 1.3906 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 -0.7809 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0864 -0.3708 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -2.0670 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 -2.4689 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 -3.8695 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 -3.4363 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 1.1720 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 -0.2453 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7051 1.3511 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2186 0.4242 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 -0.3960 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 1.0389 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7113 0.8853 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 2.3314 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3117 2.2306 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1345 0.8043 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4654 2.8484 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1235 3.5762 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9506 2.1434 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0593 -0.2908 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 1.2784 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3303 2.4631 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5207 0.9296 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7307 1.8774 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4681 0.3601 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2755 1.9139 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
propyl 2-(3-oxo-2-pentylcyclopentyl)acetate
4.2 InChI
InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3
4.3 InChIKey
IPDFPNNPBMREIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1C(CCC1=O)CC(=O)OCCC
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)
