3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
5.9324 -0.0250 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 -0.0249 -0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3295 0.0102 -1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3295 0.0101 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7346 0.0137 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 0.0137 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 1.2679 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4371 -1.2607 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 1.2680 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 -1.2606 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 1.2648 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9218 -1.2593 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 1.2648 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9219 -1.2593 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6155 -0.0068 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6154 -0.0068 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 -0.0049 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 -0.0049 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7917 0.0279 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7917 0.0279 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 1.3381 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 2.1801 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 -2.1567 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 -1.3629 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 1.3381 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 2.1802 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0096 -2.1567 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 -1.3628 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 1.3676 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 2.1448 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -2.1547 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 -1.3333 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 1.3675 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4184 2.1448 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 -2.1547 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 -1.3332 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 -0.0218 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -0.0217 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8558 -0.0253 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8558 -0.0252 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 39 1 0 0 0 0
2 18 1 0 0 0 0
2 40 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 10 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 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid
4.2 InChI
InChI=1S/C14H22O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h9-12H,1-8H2,(H,15,16)(H,17,18)
4.3 InChIKey
UZXIJHSJEKWJHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1C2CCC(CC2)C(=O)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)
