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
2.2492 1.7958 -4.9765 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 1.4346 -3.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 0.9701 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 0.5696 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 0.0871 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 -1.1287 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -1.6513 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 -0.9691 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 0.2318 1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1320 0.7616 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 0.9542 -2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 1.4054 -2.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 0.5116 -0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 0.5274 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 -0.9282 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 -1.0411 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 -0.6267 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 0.2645 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 1.2228 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 0.5969 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 -1.6884 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -2.5958 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 -1.3483 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 0.7651 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6737 1.7186 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1758 0.9452 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -1.4625 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 -1.4448 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6488 -2.1158 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -0.4689 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -0.0805 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 -1.5192 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2695 0.8962 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 -0.3182 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 1.7078 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 2.0211 0.8876 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