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
3.2293 2.1004 -2.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 1.4496 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5460 0.6481 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 -0.3522 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -0.7799 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -1.1737 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0726 -1.5933 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9504 -1.6382 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5527 -1.2655 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 -0.8394 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 1.0139 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 1.9609 -1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 0.2771 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1526 0.5588 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -0.5773 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 -0.2002 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9724 0.4404 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1026 1.6101 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 0.9906 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 -0.9409 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -1.1360 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4568 -1.9021 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9542 -1.9676 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2784 -1.3186 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9235 -0.5568 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 1.4270 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -1.4730 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6182 -0.9081 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9899 -1.1152 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 0.5743 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0234 0.7075 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 -0.3337 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 2.2269 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 2.1729 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 0.1540 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 1.7590 1.3782 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