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
0.1270 0.1429 2.8265 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 -0.0241 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 -0.2044 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5653 -0.2988 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -0.2056 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.7064 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 0.7569 3.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3549 -0.0869 3.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 -0.9940 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 -1.0296 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -0.3064 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 -0.4965 -1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 -0.1770 -0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8770 -0.2243 -1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 1.1583 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6479 1.4081 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 0.4879 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 -0.7293 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -1.1872 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 -0.4152 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5122 1.3823 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 1.4637 4.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 -0.0338 4.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3398 -1.6781 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 -1.7801 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -0.4611 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 1.8564 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 1.3157 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 2.4496 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 1.3248 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4798 1.0007 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 0.1721 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9138 -1.4930 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 -0.3189 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6997 -2.2409 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 -1.2406 -0.4690 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