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
-3.8534 3.0297 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 1.7212 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 1.0536 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 -0.2620 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 -0.8501 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 -2.1860 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 -2.0901 -0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 -1.3163 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 -0.7497 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4884 -1.2232 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 -0.5838 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 0.1694 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 1.5047 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 2.2298 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 1.6771 2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 0.3355 2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 -0.3793 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -1.9831 -2.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 -2.5370 -3.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -1.1130 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 -2.0645 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 3.5878 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1243 3.6524 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7846 2.7759 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5050 1.9065 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 1.1038 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 0.9624 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9144 1.7616 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2107 -0.1589 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 -0.9134 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -0.0955 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -2.9567 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 -2.5276 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -0.6109 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 2.0037 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 3.2966 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1555 2.2790 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 -0.1463 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 -1.4523 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 -1.5620 2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9842 -0.1675 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 -2.1887 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5622 -1.8452 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2813 -3.0877 1.5924 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