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
-2.5615 3.6979 -0.7838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 2.6912 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 1.4615 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 0.4192 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 0.3186 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 0.8671 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 0.7826 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8446 0.1388 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 -0.4156 2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 -0.3230 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 1.4087 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 2.3592 -1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 0.2577 -0.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 0.0181 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9372 -0.0136 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3946 -0.1664 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 -1.4938 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -2.1628 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -1.1730 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 -0.4783 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 1.3679 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3851 1.2130 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8685 0.0716 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 -0.9209 3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7136 -0.7620 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 0.9419 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -0.7905 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 0.9570 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 0.6834 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9449 -0.0879 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3288 -2.1351 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 -1.2817 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 -3.0340 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -2.5035 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -0.8854 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -1.6871 -2.1528 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