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
2.9379 1.4890 -2.8082 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 1.1900 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 0.8289 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 0.1706 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 -0.1874 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0882 0.0488 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4099 -0.3245 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 -0.9219 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2768 -1.1604 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 -0.7914 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0411 1.0071 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 1.6713 -1.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 0.6111 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2050 0.6106 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7303 -0.7954 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 -0.7194 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9413 0.1460 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 0.2249 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 0.8698 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.0492 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6520 0.5173 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 -0.1719 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0390 -1.2292 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 -1.6296 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 -0.9754 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 1.2698 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 -1.5772 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 -0.9548 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4001 -0.4950 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5837 -1.7692 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9270 -0.3567 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1915 1.1403 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 -0.8492 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 0.7828 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 0.4398 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 1.9393 1.7016 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