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
2.3719 0.6558 3.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 0.5152 2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 0.3219 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 0.0886 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 0.0098 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 -1.0120 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 -1.1676 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0019 -0.2364 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 0.7918 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 0.9169 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 0.3700 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.5995 2.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9114 0.1590 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 0.1936 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 1.2435 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9994 0.9719 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8105 -0.1305 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 -1.3684 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -1.2050 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 -0.0579 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2011 -1.7358 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6674 -1.9553 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0830 -0.3456 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 1.5029 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 1.7385 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6780 0.4275 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 1.5025 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 2.2114 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 1.8454 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 0.5256 -2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8060 -0.2507 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 0.1595 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 -1.4290 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 -2.2783 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 -1.7635 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 -1.8149 -0.8735 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