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
3.6012 0.0853 0.4551 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 0.4692 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 0.8945 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 2.0996 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 3.1321 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 3.0561 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3084 4.0771 -2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 5.2121 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 5.3472 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 4.3227 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 0.1086 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 0.4542 0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -1.2896 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 -1.9292 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 -2.2172 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -2.4379 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -3.8969 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 -4.2998 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 -3.1781 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 2.3443 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 2.1683 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 3.9804 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 6.0291 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 6.2617 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 4.4121 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 -1.1441 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 -3.1559 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 -1.3841 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 -2.3565 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -1.7887 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 -4.1220 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 -4.4853 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 -4.8662 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9464 -5.0719 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -3.1578 3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 -3.6733 2.1161 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