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
-1.6946 2.0020 -3.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3873 1.4216 -2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 0.7250 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9439 0.1863 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 0.2719 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 0.0398 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2190 0.1646 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0987 0.5154 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5983 0.7491 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 0.6275 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 0.5920 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3091 1.1116 -1.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -0.0773 0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1624 -0.1899 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 0.3966 2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9035 -0.1336 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7539 -0.4464 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1661 -1.5027 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 -1.6141 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 -0.3493 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2029 -0.2444 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6057 -0.0208 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1592 0.6044 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2491 1.0293 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 0.8239 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 0.3660 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 0.0704 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 1.5008 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 0.6509 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8135 -1.0614 3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9188 0.4816 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7267 -0.8244 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -2.4754 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 -1.1497 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 -2.2052 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5719 -2.0360 1.7417 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