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
-1.7664 -1.9704 -1.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 -1.0376 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 0.1005 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3315 0.8115 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 0.5177 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 0.6172 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9525 0.3529 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4222 -0.0107 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5763 -0.1150 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 0.1539 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 0.4643 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 1.4576 0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0934 -0.2319 -0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 0.2066 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -0.9101 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 -0.6664 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 -0.0891 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3261 -0.3429 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 0.5450 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 1.6677 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 0.9049 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6470 0.4322 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 -0.2209 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9871 -0.4022 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 0.0678 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 1.0818 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 -1.8959 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 -0.9588 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 -1.6757 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 -0.0030 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1989 -0.4850 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2005 1.0240 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -0.0583 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -1.3876 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 1.5995 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 0.4566 -2.0993 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