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
1.3824 2.0039 1.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 1.0596 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -0.1055 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -0.6565 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 -0.0942 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 1.2702 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1677 1.8723 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1978 1.1223 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -0.2501 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 -0.8511 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 -0.6903 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 -1.7404 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 -0.1519 -0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -0.7733 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1279 0.1889 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6075 0.0775 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 0.3690 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -0.3258 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0950 -1.2778 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 -1.5535 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 1.8651 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 2.9582 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 1.6117 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8253 -0.8199 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 -1.9150 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0949 -1.6581 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 1.2179 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8499 0.0296 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 0.8672 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 -0.9289 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0390 0.1345 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7880 1.4766 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7643 -0.9465 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5810 0.3575 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 -2.2292 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 -1.5141 1.4449 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