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
1.7167 -0.7726 2.3576 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 -0.3751 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 0.1361 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3949 0.5149 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 0.4775 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 1.5400 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9502 1.5379 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4590 0.4440 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 -0.6166 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2669 -0.6243 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 0.2468 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 0.6903 -1.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 -0.1588 0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 -0.1184 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 -1.5500 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 -1.5653 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0970 -0.3733 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 0.9240 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 0.6962 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 0.9107 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 2.4046 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5853 2.3715 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5144 0.4197 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 -1.4829 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 -1.4998 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 0.2829 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 -2.0705 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6971 -2.0986 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -1.6407 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 -2.4778 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 -0.4492 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0348 -0.4287 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 1.3293 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 1.6356 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7437 1.6463 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3786 0.0942 1.6923 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