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
2.1390 -2.9207 -4.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 -2.3718 -3.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6427 -1.6675 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 -1.7670 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -1.1628 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -1.9325 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 -1.4075 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -0.0392 2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 0.7326 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 0.1937 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 -0.9945 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -0.9276 -2.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 -0.3827 -0.7937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 0.2639 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -0.3094 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 0.4183 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 1.6731 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 2.4931 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 1.7360 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4839 -2.3567 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -3.0149 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 -2.0041 3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 0.4061 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 1.8102 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 0.8570 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 0.2132 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 -1.3739 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 -0.3718 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 0.7001 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2705 -0.2234 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 2.2441 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4936 1.4036 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 2.6317 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 3.4671 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 2.1646 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1133 1.8198 0.2495 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