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
0.1006 4.0050 -2.6732 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 3.2781 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 2.3754 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 2.7719 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 1.9467 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3939 0.8928 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 0.1084 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 0.4040 2.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 1.4754 3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3536 2.2606 2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 1.0641 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 0.2653 0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 0.5937 -1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 -0.6730 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -0.4474 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 -1.7319 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 -2.6170 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 -2.8275 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 -1.5213 -2.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 3.7744 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5819 0.6708 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5763 -0.7272 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -0.1915 3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 1.7124 4.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 3.0997 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 -1.2389 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 0.0584 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 0.2467 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1730 -1.4969 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 -2.1801 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 -2.2027 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 -3.6079 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 -3.3484 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -3.3946 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -0.9820 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5624 -1.8156 -2.8780 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