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
0.5387 -0.6380 -2.8373 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 -0.4173 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -0.1637 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 0.0041 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 0.1353 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 1.2533 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6978 1.3724 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5103 0.5360 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 -0.5427 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 -0.6146 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -0.2376 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 -0.1802 1.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 -0.3701 0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 -0.5106 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 0.9572 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6276 1.0176 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 0.3897 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 -1.0872 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 -1.4803 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 0.1049 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6842 1.8792 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 2.2076 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5662 0.6794 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5128 -1.2065 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -1.4973 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 -0.6419 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 1.6505 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7896 1.1433 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 1.9908 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 0.3310 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4247 0.7759 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6365 0.5375 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 -1.4152 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5456 -1.5973 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 -2.3193 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 -2.0461 -0.6769 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