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
2.5800 -2.2714 -2.5078 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 -1.5434 -1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -0.6646 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 0.1251 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4025 0.0843 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 1.2903 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 1.2563 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 0.0256 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 -1.1566 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 -1.1257 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1173 -0.6218 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -1.3444 -1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 0.1820 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2580 0.1592 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8911 1.5055 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 1.4583 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 0.1457 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 -1.0221 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7580 -0.5162 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 0.7857 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 2.2309 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0849 2.1571 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1987 0.0030 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -2.1309 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 -2.0511 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 -0.5417 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 1.7616 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 2.2443 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0266 1.6266 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8673 2.2648 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 0.0342 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 0.1977 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5930 -1.5005 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0177 -1.7840 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 -1.4061 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7088 0.1422 1.9810 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