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
1.9407 0.8052 -2.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 0.3940 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -0.0813 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -0.4571 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 -0.3946 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 -1.4498 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9666 -1.4241 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4516 -0.2835 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 0.7779 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 0.7542 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -0.1450 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 -0.5557 1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 0.2188 -0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 0.1319 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0112 1.4716 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 1.4476 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 0.2206 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 -0.9634 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 -0.8419 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -0.8015 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 -2.3439 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6166 -2.2788 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5127 -0.2675 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9849 1.6830 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6089 1.5887 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 -0.2014 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 2.3211 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 1.6023 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2431 1.7613 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9112 2.3452 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1136 0.4682 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5390 -0.0617 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5748 -1.8605 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1395 -1.3169 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -1.8344 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 -0.4285 -1.8847 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