Monomers
2-Ethylhexyl benzylidenecyanoacetate
Identifiers
IUPAC name
2-ethylhexyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C18H23NO2/c1-3-5-9-15(4-2)14-21-18(20)17(13-19)12-16-10-7-6-8-11-16/h6-8,10-12,15H,3-5,9,14H2,1-2H3
InchI Key
USERUWOLIUCHJH-UHFFFAOYSA-N
SMILES
CCCCC(COC(=O)C(=Cc1ccccc1)C#N)CC
Canonical SMILES
CCCCC(CC)COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
CCCCC(CC)COC(=O)C(=CC1=CC=CC=C1)C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C18H23NO2
Heavy Atom Count
21
Molecular Weight
285.387
Exact Molecular Weight
285.1729
Valence Electrons
112
Radical Electrons
0
tPSA
50.09
MolLogP
4.3532
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
-2.2832 1.3233 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 0.7595 -3.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 -0.4445 -2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 0.1092 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 -1.0148 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 -0.4444 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 0.1714 0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4873 0.7966 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 1.7969 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 0.2942 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 1.0844 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 0.9966 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1329 0.7791 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4758 0.6946 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0254 0.8073 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 1.0201 2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8070 1.1038 2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 -0.7865 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9198 -1.6678 2.7305 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7771 -1.6797 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4841 -2.8266 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5774 0.5579 -4.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 2.0550 -4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 1.9632 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 1.5503 -2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2246 0.4869 -4.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -0.7160 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 -1.2314 -2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3950 0.8794 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 0.5512 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8294 -1.7866 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 0.2248 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 -1.3087 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 2.0895 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7084 0.6782 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1215 0.5160 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0780 0.7329 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5211 1.1183 3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 1.2893 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -0.9919 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 -2.0706 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4810 -2.5186 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 -3.3762 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -3.5657 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 3
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 18 1 0
18 19 3 0
5 20 1 0
20 21 1 0
17 12 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 25 1 0
2 26 1 0
3 27 1 0
3 28 1 0
4 29 1 0
4 30 1 0
5 31 1 0
6 32 1 0
6 33 1 0
11 34 1 0
13 35 1 0
14 36 1 0
15 37 1 0
16 38 1 0
17 39 1 0
20 40 1 0
20 41 1 0
21 42 1 0
21 43 1 0
21 44 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers