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
1.8101 -3.0486 -0.5406 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3758 -2.0575 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 -0.9525 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 -0.7814 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 -1.7897 2.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 -1.2949 3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 -2.2097 4.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 -3.5438 3.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 -3.9926 3.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 -3.1439 2.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 0.0556 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 1.0656 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 0.2017 -1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 1.2085 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 2.1231 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 3.4198 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 3.0972 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 1.6632 -2.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 0.7245 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 0.0623 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 -0.2538 3.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 -1.8097 4.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 -4.2621 4.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 -5.0766 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 -3.5084 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 1.8919 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 2.2937 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 1.6347 -3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 3.5960 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 4.2484 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7289 3.5317 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 3.6744 -3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 1.3749 -3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5856 1.5524 -2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 0.6094 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -0.3037 -2.1941 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