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
1.1303 1.5474 3.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 1.1891 2.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 0.7149 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 0.4442 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7652 0.1764 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 1.0399 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0141 0.6129 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1691 -0.4670 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 -1.3513 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 -0.9866 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 0.3029 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 -0.2894 -0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0852 0.5810 0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 0.0578 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -0.8330 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2051 -1.4585 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 -0.5407 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 0.4877 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 1.1652 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 0.4314 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7858 1.8754 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9448 1.2617 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0975 -0.7846 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -2.2263 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 -1.6096 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9676 -0.5656 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3374 -1.6297 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 -0.2269 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8809 -2.4346 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8459 -1.8225 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 -1.1710 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -0.0579 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 0.0965 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 1.2427 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 1.8034 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 1.8276 -0.8333 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