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
2.4200 -2.8158 -1.9482 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -1.9459 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 -0.9027 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 0.0223 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 0.1071 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2461 -0.9951 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6365 -0.9030 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2324 0.3051 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4412 1.4168 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 1.3165 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 -0.8605 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -1.7718 -1.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8485 0.1434 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 0.0939 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 1.3058 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 1.1648 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 -0.2130 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 -0.6672 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 0.0113 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 0.8160 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -1.9436 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1895 -1.8139 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3099 0.4204 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 2.3724 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 2.1943 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 -0.7791 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 2.1946 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 1.4030 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 1.3308 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7827 1.8954 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 -0.1972 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 -0.8998 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 -0.5436 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -1.7635 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9812 1.0470 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 -0.5452 2.2778 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