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
-1.9757 2.3972 -0.3027 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 1.3025 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3752 -0.0622 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -0.9409 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7083 -0.6897 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 -1.6379 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 -1.4497 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 -0.3038 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 0.6503 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2267 0.4530 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0196 -0.5046 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3868 -1.6610 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 0.4151 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3627 0.0991 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 0.2944 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 0.6580 -1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1750 0.0329 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 0.2766 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 0.8715 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 -1.9849 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2912 -2.5580 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6652 -2.2016 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5742 -0.1629 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0011 1.5724 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 1.2344 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 -0.9892 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3285 1.1162 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 -0.6333 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 0.2402 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4776 1.7634 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2023 0.4873 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 -1.0405 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.9032 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4776 -0.7366 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 0.8378 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 1.9515 0.3957 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