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
-2.2401 0.4622 2.0977 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -0.1594 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -0.8949 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -2.0577 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 -2.6902 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 -2.7184 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 -3.3198 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -3.8924 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6922 -3.8653 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5203 -3.2583 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 -0.3751 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -0.9963 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 0.8321 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 1.4153 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 2.8066 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7842 3.4333 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 2.8738 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 2.7097 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 1.4508 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 -2.6158 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 -2.2795 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -3.3619 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 -4.3641 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -4.3320 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 -3.2398 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 0.7648 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 3.3785 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 2.7989 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 3.3433 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 4.5349 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 1.8586 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 3.5769 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 3.5494 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 2.5397 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5766 0.5669 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 1.5254 1.6214 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