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
2.0127 1.9991 1.1914 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 0.9703 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 -0.2680 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 -1.2240 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -1.1851 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 -2.3325 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 -2.3485 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4067 -1.2047 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7843 -0.0567 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4130 -0.0615 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 -0.4676 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4685 -1.5449 -0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0153 0.5128 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 0.2786 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 0.3186 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 0.0760 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 1.2742 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 2.0807 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 1.2356 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 -2.1393 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 -3.2218 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 -3.2484 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4703 -1.1959 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3877 0.8237 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 0.8375 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -0.7318 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 1.3030 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 -0.5159 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6409 -0.8501 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3579 -0.1108 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7422 1.9078 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 0.9342 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 2.7135 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 2.8333 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 1.8828 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 0.7258 -2.3097 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