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
-0.3580 1.6556 -3.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 1.1297 -2.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 0.3110 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 0.1665 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -0.5135 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 -1.2088 -2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3040 -1.9311 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6848 -1.9785 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 -1.3081 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 -0.5558 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 0.2016 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -0.4274 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0192 0.6637 -0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8895 0.5369 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 1.8356 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 1.5754 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4995 0.7150 2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 -0.3473 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 -0.3616 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 0.5567 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 -1.1621 -3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9106 -2.4836 -2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -2.5671 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 -1.3345 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -0.0389 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 0.0307 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1662 2.2233 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 2.6035 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 1.0232 3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 2.5433 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3286 1.4026 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 0.2731 3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 -1.3816 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 -0.3387 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1706 -0.1195 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 -1.3892 0.3007 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