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
-6.1911 -0.0790 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 -0.3439 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 -0.5959 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 -0.8580 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 0.2796 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 0.1289 -1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 -0.1044 -1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 -1.2100 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 -2.2356 -0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2105 -1.2381 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 -0.1562 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2982 -0.1049 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2019 -1.1477 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4909 -1.1238 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9032 -0.0204 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0452 1.0507 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7654 0.9852 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 -2.4392 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -3.3826 1.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 1.5198 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5847 2.7248 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6325 -1.0396 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 0.5606 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9394 0.3876 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8116 0.5187 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0782 -1.2728 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 0.1200 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0126 -1.5905 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5531 -1.8363 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 -0.9113 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 0.4606 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 -0.7475 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 0.9884 -2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 0.7305 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 -2.0098 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1631 -1.9652 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9120 0.0667 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3614 1.9246 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0856 1.8292 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 1.3176 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 1.6998 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 2.6088 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 2.8877 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 3.6228 -0.2653 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