Monomers
Cyclohexyl 2-cyano-3-phenylprop-2-enoate
Identifiers
IUPAC name
cyclohexyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C16H17NO2/c17-12-14(11-13-7-3-1-4-8-13)16(18)19-15-9-5-2-6-10-15/h1,3-4,7-8,11,15H,2,5-6,9-10H2
InchI Key
TWQLJXGSUOWDKJ-UHFFFAOYSA-N
SMILES
N#CC(=Cc1ccccc1)C(=O)OC1CCCCC1
Canonical SMILES
C1CCC(CC1)OC(=O)C(=CC2=CC=CC=C2)C#N
Isomeric SMILES
C1CCC(CC1)OC(=O)C(=CC2=CC=CC=C2)C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H17NO2
Heavy Atom Count
19
Molecular Weight
255.317
Exact Molecular Weight
255.1259
Valence Electrons
98
Radical Electrons
0
tPSA
50.09
MolLogP
3.4695
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
1
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
1
MOL File
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
0.1686 -1.4615 3.9785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 -1.1272 2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -0.6868 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 -0.7147 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 -0.3124 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 0.9469 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 1.2943 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 0.3911 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 -0.8699 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -1.2183 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 -0.3240 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 -0.0072 -0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -0.3086 0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 0.0401 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 1.3288 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 1.5925 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 0.4696 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0724 -0.7865 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 -1.1029 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 -1.0734 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 1.6822 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9816 2.2974 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5915 0.6877 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8134 -1.5829 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 -2.2239 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 0.2726 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7153 2.1610 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 1.3300 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 1.4932 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 2.5783 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6345 0.6346 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6519 0.4747 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -0.7067 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7230 -1.6404 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 -1.6912 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -1.8366 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
10 5 1 0
19 14 1 0
4 20 1 0
6 21 1 0
7 22 1 0
8 23 1 0
9 24 1 0
10 25 1 0
14 26 1 0
15 27 1 0
15 28 1 0
16 29 1 0
16 30 1 0
17 31 1 0
17 32 1 0
18 33 1 0
18 34 1 0
19 35 1 0
19 36 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers