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
1.1502 0.8970 2.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 0.4114 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 -0.1671 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3796 -0.5112 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 -0.3387 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 -1.3723 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8064 -1.2468 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0601 -0.0612 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1436 0.9828 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 0.8377 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 -0.3496 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 -0.8330 -2.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 0.0240 -0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 -0.1413 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2853 -1.2282 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 -0.6647 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 0.4370 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9713 1.5792 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 1.1348 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3694 -0.9538 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -2.3082 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5529 -2.0412 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0389 0.0096 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3841 1.8870 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 1.6979 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -0.5553 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -1.4936 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 -2.1112 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 -1.4456 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0018 -0.2630 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 0.7351 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3858 0.0406 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 1.9607 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6207 2.4189 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 1.0999 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 1.9327 -1.5402 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