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
0.9705 -2.6484 0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -1.4405 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -0.0654 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.5336 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7635 -0.1819 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6861 0.2850 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9165 -0.3083 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2111 -1.4252 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 -1.9025 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0809 -1.2802 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 0.7465 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 2.0093 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 0.2058 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 1.0063 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 0.7127 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 -0.1662 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -0.2860 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 0.9774 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 0.8599 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 1.6351 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3847 1.1669 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6089 0.0875 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1750 -1.8629 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5972 -2.7681 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.6589 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 2.0708 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7710 0.2570 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 1.6755 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 0.1195 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2413 -1.2258 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9383 -0.3912 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 -1.1236 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6601 1.8480 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6909 1.0435 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 1.6238 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5891 -0.1287 -1.9896 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