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
0.8255 -3.2160 -2.9281 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 -2.3279 -2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -1.2206 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 -0.0478 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 0.3819 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 -0.0819 -4.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 0.3245 -5.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0587 1.2353 -4.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 1.7279 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 1.2913 -2.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -1.4861 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 -2.6709 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 -0.5816 0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -0.9716 2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -0.8634 3.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 0.5504 3.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 0.9508 4.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 1.0031 2.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 -0.3492 2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 0.7533 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 -0.7735 -4.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -0.0723 -6.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6124 1.5392 -5.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 2.4400 -3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 1.7018 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 -2.0815 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 -1.2525 3.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -1.5348 4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 1.1924 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 0.6027 4.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 1.9242 4.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 0.1422 4.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 1.3555 3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 1.7704 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 -0.3625 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 -0.9929 2.9286 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