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
1.1761 -4.1931 -0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9822 -3.0271 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -1.6181 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -0.7902 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 -1.3032 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2088 -0.8216 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 -1.3242 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4738 -2.3196 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 -2.8104 -2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -2.2975 -1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5699 -1.1499 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -1.9777 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 0.1904 0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 0.7180 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 1.6084 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 1.9657 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 2.5330 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 2.7393 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 1.4795 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 0.2967 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 -0.0477 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3684 -0.9329 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 -2.7107 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3091 -3.5898 -3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 -2.7319 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 -0.0835 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 2.5632 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 1.1043 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 1.0239 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 2.7102 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 3.5309 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 1.9147 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 3.5392 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 3.1357 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1570 0.8652 2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 1.8108 1.9171 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