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
2.0758 -0.5348 -2.3917 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7580 -0.2213 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 0.1691 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 0.5721 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 0.6562 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 1.1933 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5095 1.2642 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4371 0.7935 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 0.2547 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6385 0.1947 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 0.1261 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 0.4670 1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 -0.2977 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 -0.3824 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9251 -1.7546 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -1.7234 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1706 -0.6030 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 0.6977 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 0.5319 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 0.8660 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4856 1.5881 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8631 1.6782 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4886 0.8654 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7557 -0.1067 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 -0.2384 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -0.0390 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 -2.0373 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 -2.5089 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 -1.5993 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 -2.6682 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -0.4098 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8425 -0.8956 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 1.1452 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1833 1.3552 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 0.0839 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 1.5179 -1.2368 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