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
1.7343 -0.6213 2.3715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -0.2796 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 0.1585 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 0.5086 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 0.4618 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 1.5708 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8538 1.5615 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3492 0.4796 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 -0.6267 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 -0.5748 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 0.2116 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 0.5911 -1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 -0.1317 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 -0.0639 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 0.9770 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7228 0.5961 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0007 -0.5794 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 -1.6552 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -1.4173 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 0.8390 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 2.4318 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5034 2.4020 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3491 0.4276 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 -1.4889 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 -1.4555 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3679 0.2825 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 1.9708 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 0.9793 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3532 1.4541 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 0.3350 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 -0.1612 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0265 -0.9434 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 -1.8273 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5037 -2.5986 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 -1.6143 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 -2.1998 -0.5306 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