3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
1.1368 -2.6857 -1.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 2.2440 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 2.2717 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -0.5217 1.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3568 -0.8808 -0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2720 -1.8693 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 -1.1654 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 -2.6859 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -2.1512 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 0.4228 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 0.0992 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 -0.1843 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 1.7432 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 1.0733 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7625 0.7880 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 3.5020 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 -0.0449 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 -0.1292 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 -1.7721 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 -2.3711 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3929 -1.9389 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 -1.5730 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 -2.4880 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 -3.7550 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 -0.0393 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 0.6331 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 0.8641 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 0.5173 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 -0.5668 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7036 -0.9667 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0446 1.8514 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 1.4683 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0839 0.4196 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 1.7008 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0244 0.0374 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 3.4123 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 4.2707 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 3.7865 -1.4497 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 17 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
4.2 InChI
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
4.3 InChIKey
KVWWIYGFBYDJQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1C(CCC1=O)CC(=O)OC
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)
