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
-1.9691 0.5050 1.2174 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 0.7151 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 0.9654 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 2.0626 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 3.1256 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 3.7294 2.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 4.7477 3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 5.1439 3.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 4.5601 2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7635 3.5324 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 -0.0308 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 0.0739 -0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 -1.1891 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 -2.1732 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 -3.4247 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 -4.1635 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 -3.2417 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 -2.5252 -2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1392 -2.4459 -2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 2.2111 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 3.4214 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 5.2156 3.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 5.9365 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 4.8957 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 3.1006 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 -1.9546 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1441 -3.1271 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 -4.0552 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1998 -4.9496 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -4.6769 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 -2.5474 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 -3.8909 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 -2.9620 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 -1.4673 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2464 -1.6718 -3.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 -3.4449 -3.3381 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