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
-5.7402 2.1229 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 2.0452 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 1.2428 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1166 1.0432 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8679 0.3390 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 0.3350 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 -0.3491 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 -0.5061 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -0.0104 -0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3033 -1.1778 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 -1.3887 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 -0.9394 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5219 -0.0649 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5018 0.3579 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 -0.0817 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5592 -0.9563 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5816 -1.3793 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 -1.6989 2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 -2.1064 3.3541 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -1.1337 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 -1.4573 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3113 1.2218 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3009 3.0344 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6260 1.9919 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 3.0979 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5335 1.6511 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 0.3436 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 1.8763 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 2.0186 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 0.4402 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2959 0.7820 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -0.1461 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 1.3669 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -1.9253 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5103 0.2932 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2892 1.0466 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3114 0.2582 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6006 -1.2945 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 -2.0895 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -1.6929 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 -1.5647 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8883 -2.3613 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 -0.7101 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 -1.8742 0.6563 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