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
-4.9442 3.2967 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 2.5337 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 1.2180 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 0.4648 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 -0.8115 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -1.6494 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -1.0558 0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 -1.8779 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -3.0750 0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -1.7470 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5366 -0.8102 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 0.2381 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -0.0418 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6320 0.8865 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3297 2.2003 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 2.5580 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 1.5707 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -3.0502 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -4.1672 0.6857 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 -1.6534 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 -2.9689 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 3.5670 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 4.2601 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 2.7320 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 2.3044 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 3.1012 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 1.4773 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5035 0.6604 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 1.1079 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7326 0.2347 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -0.5980 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9807 -2.5685 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 -2.0421 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5049 -1.4513 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 -1.0845 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5809 0.6404 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0539 2.9752 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9240 3.6091 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 1.8652 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 -1.0883 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 -1.8592 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 -3.6734 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -2.7750 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 -3.4531 -0.9208 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