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
0.4933 -2.3573 2.0619 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 -1.6767 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 -0.7940 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 -1.0347 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -2.0394 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 -2.3812 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 -3.3737 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 -4.0687 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 -3.7390 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8173 -2.7557 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 0.2538 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 1.0295 -1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 0.4854 0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 1.5080 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 0.9692 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 2.1346 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 3.4182 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4625 3.1338 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 2.3858 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5039 -0.3420 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 -1.8399 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 -3.6317 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8211 -4.8662 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 -4.2826 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -2.5331 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 2.1046 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 0.2110 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 0.6591 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 1.9655 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 2.2893 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 4.0193 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9026 3.9966 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3132 2.6151 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 4.0731 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 1.7023 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 3.1084 1.0897 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