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
0.7420 -0.4621 -4.1379 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 -0.3271 -2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -0.1403 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 0.5240 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 1.1111 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 1.8928 -2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 2.4873 -3.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9841 2.3724 -3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2369 1.6141 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 0.9820 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 -0.6207 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 -1.3034 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5503 -0.4370 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6894 -0.9053 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4744 -1.3624 2.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 -1.6244 3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 -1.1871 3.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -0.5584 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 0.2020 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 0.6194 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 1.9649 -3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 3.0913 -4.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7745 2.8581 -3.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2667 1.4995 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 0.3989 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1987 -1.6551 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 -0.5846 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7807 -2.2537 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4559 -1.1869 4.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 -2.7318 3.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 -2.0438 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 -0.4720 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 -1.3623 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 0.1155 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 0.9017 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 0.7003 0.3763 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