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
0.9550 -3.9677 0.9414 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -2.6731 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -0.9830 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5420 -1.1936 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 -0.3693 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 0.9278 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 1.6233 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7054 0.9598 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 -0.3637 -2.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -1.0519 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2030 -0.5569 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -1.0508 1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 0.2602 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 0.5027 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 1.6122 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1710 1.7501 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 0.4911 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9451 -0.6820 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -0.8454 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -2.2655 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1026 1.4334 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 2.6562 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5729 1.5079 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2204 -0.8964 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 -2.0362 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 0.3745 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 1.3665 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 2.5592 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 2.5668 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 2.2153 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7094 0.2595 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 0.6956 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5738 -1.6275 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3979 -0.5547 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -1.7233 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 -0.9209 -0.3939 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