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
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
2.5376 -3.6989 -1.5369 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 -2.6072 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 -1.4737 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -0.3478 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -0.0537 -2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -0.6107 -3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -0.2215 -4.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 0.7499 -4.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 1.3007 -4.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 0.8946 -3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 -1.5041 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -2.4571 1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 -0.3219 0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -0.3628 1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5994 -0.0938 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 0.1766 2.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9850 0.6753 3.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7676 1.4961 3.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 0.5240 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 0.4813 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 -1.3576 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8058 -0.6761 -4.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 1.1183 -5.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 2.0644 -5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 1.3438 -3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1626 -1.4074 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 0.7707 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -0.9493 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 -0.7415 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 0.9586 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6972 -0.2099 4.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 1.2956 4.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9787 2.2102 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4231 2.0337 4.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 1.0724 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 -0.0711 3.8526 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