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
0.3689 -2.2411 -2.6979 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 -1.5208 -1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 -0.6743 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -0.2199 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5326 0.3208 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 1.5075 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 2.1346 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0386 1.2322 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9056 -0.0601 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6852 -0.6002 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 -0.1777 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 0.5836 1.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 -0.7091 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 -0.1727 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 -1.0772 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 -1.5815 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6414 -0.3624 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 0.4689 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 1.0434 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 0.0331 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 2.2165 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9731 3.1264 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9425 1.6272 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7894 -0.7191 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 -1.5756 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 0.3742 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 -0.4535 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -1.9066 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 -2.0978 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8269 -2.3080 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2106 0.2364 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2844 -0.6261 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 1.2480 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 -0.2878 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 1.8063 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6578 1.4122 0.7832 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