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
-2.0997 -1.6164 -3.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0812 -1.0053 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 -0.2259 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 0.2410 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3467 1.0386 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 2.2011 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 2.9475 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6327 2.5386 2.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 1.3764 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 0.6194 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 -0.1272 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 0.4322 0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -0.6785 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -0.6030 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 -2.0175 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -2.4122 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 -1.2751 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 -0.1233 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 0.1008 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 0.0434 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 2.5699 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 3.8668 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7650 3.0926 3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0098 1.0743 3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 -0.2923 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 -0.0338 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 -2.7755 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 -2.1253 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3120 -2.5136 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7370 -3.3237 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4075 -1.5611 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 -1.0150 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 0.8036 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 -0.3490 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -0.0795 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3847 1.2070 -1.1015 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