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
2.3773 -1.0868 -2.4241 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -0.5431 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 0.1241 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 1.1322 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 2.1041 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 2.4580 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 3.4734 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 4.0680 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 3.8212 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 2.7737 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2570 -0.3834 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 0.3142 1.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4696 -1.4064 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 -1.5959 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 -3.0435 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 -3.2180 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 -2.6182 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 -1.1234 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -0.9476 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 1.4392 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 1.9223 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 3.7736 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6099 4.9086 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1761 4.3013 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 2.5382 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -0.9802 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 -3.5655 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 -3.4354 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 -2.5484 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 -4.2474 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 -2.7243 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 -3.1113 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -0.6425 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 -0.7524 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -1.3287 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 0.1502 -0.6475 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