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
2.0454 -0.8086 -2.2803 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -0.4188 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 0.0874 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 0.4759 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 0.4392 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 1.4978 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 1.4706 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4950 0.3383 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6794 -0.7104 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3229 -0.6804 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 0.1679 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 0.6168 1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -0.2158 -0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3951 -0.1337 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 0.8220 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 0.9954 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 -0.2984 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5088 -1.4982 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 -1.4929 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 0.8561 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1429 2.3684 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5797 2.3119 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5503 0.2841 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0538 -1.6291 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 -1.5325 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 0.2789 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 1.7720 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 0.3702 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4131 1.2813 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 1.7547 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -0.4499 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2096 -0.1572 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 -1.6546 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9056 -2.4097 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -2.0830 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 -2.0158 -0.9242 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