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
-1.3911 1.6286 -2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 0.8079 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 -0.6413 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 -1.5291 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 -1.3021 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 -1.4947 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 -0.6210 0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 -0.7815 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 -1.7454 2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 -0.0538 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 0.9647 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 1.7167 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 1.1666 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 1.9415 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 3.2946 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 3.9093 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 3.1357 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 -0.5382 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 -0.9423 2.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 -2.2383 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5445 -3.6652 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 1.0344 -3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 1.9454 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9518 2.5331 -2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2624 1.1144 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 0.8723 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 -0.9019 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7901 -0.7186 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 -2.5855 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 -1.4294 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -0.2701 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 -1.1929 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 -2.5330 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 1.2688 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5838 0.0932 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5661 1.4732 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3861 3.9280 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 4.9973 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2479 3.5971 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 -1.9701 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 -2.0989 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 -4.0828 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 -3.8030 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6479 -4.2837 1.7699 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