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
-2.0017 1.9795 -1.1317 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 1.0436 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -0.2049 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3187 -0.9710 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7432 -0.6877 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 -1.6958 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9828 -1.4702 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5170 -0.1978 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 0.7948 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 0.5735 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -0.4754 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -1.5304 0.8407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 0.3350 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 0.0546 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 0.0277 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 -0.3331 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2140 0.5517 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 0.7599 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 1.1378 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 -1.9032 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -2.6907 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 -2.2713 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5949 -0.0282 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 1.7947 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 1.3997 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -0.8838 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -0.7831 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 0.9888 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -1.4268 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -0.1779 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 0.0426 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 1.5151 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6955 -0.1363 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 1.6205 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 1.1363 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 2.1118 0.1625 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