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
1.0877 2.5461 1.2963 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 1.4389 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 0.0629 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -0.6023 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -0.0743 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6606 0.7639 2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8238 1.2715 3.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 0.9037 2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 0.0643 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 -0.4295 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 -0.6318 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2222 -1.8518 -0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 -0.0166 -0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -0.6470 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -0.7006 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 -1.1094 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 0.0485 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 0.8318 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 -0.0058 -2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 -1.6653 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 1.0341 2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 1.9338 3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9657 1.2722 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9604 -0.1969 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 -1.0954 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -1.7002 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 -1.5569 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5638 0.2485 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 -1.3630 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2804 -1.9624 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6419 0.7255 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5587 -0.3663 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5965 1.7625 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 1.1561 -3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6881 0.6582 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 -0.7467 -2.9356 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