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
1.6208 -0.9812 -2.4892 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -0.5588 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -0.0435 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 0.1808 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -0.0683 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -0.7257 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 -0.9724 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3936 -0.5586 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5024 0.0897 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 0.3281 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 0.2218 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 0.6490 1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 -0.0158 -0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 0.1643 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 -1.1386 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 -0.8550 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0080 0.3831 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3308 1.5969 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 1.1669 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 0.5608 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 -1.0463 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7145 -1.4827 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4142 -0.7674 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7893 0.4162 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 0.8479 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 0.5361 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 -1.7189 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9842 -1.6734 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 -1.7128 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8485 -0.6709 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 0.2428 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 0.4932 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 2.1371 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0000 2.2180 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 0.7086 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4387 2.0488 -0.9776 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