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
2.9548 -1.9715 2.3264 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 -1.3346 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4354 -0.5583 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 0.3076 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 0.5281 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0797 0.5836 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 0.8025 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 0.9575 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5056 0.9017 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1237 0.6811 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 -0.7804 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 -1.6187 1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -0.0990 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 -0.2922 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 -0.9020 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 -0.7389 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8738 -0.7200 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4922 0.5794 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 0.9466 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 0.9198 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 0.4598 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9702 0.8523 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 1.1298 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0327 1.0206 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 0.6563 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -1.0519 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 -0.5068 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 -2.0117 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6108 -1.6217 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 0.1846 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 -1.5688 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9609 -0.7388 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1186 1.3845 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 0.5431 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 1.6975 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 1.3791 1.2134 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