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
-5.4548 -0.4060 3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3930 -1.2995 2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 -0.9139 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 -0.9745 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -0.6081 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 -0.7160 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 -0.4629 0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 -1.1862 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 -2.1671 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -0.7912 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 0.2379 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 0.7324 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3964 2.1135 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5571 2.6468 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5729 1.8287 -2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3773 0.4675 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 -0.0614 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6783 -1.5498 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 -2.1825 -3.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 0.7434 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 1.1689 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1724 -0.8021 4.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 -0.1262 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9277 0.5549 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2474 -2.3459 2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3818 -1.2775 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5789 0.1021 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 -1.5997 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 -0.3909 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 -2.0381 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8823 -1.3970 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -1.7581 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -0.0750 2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 0.8037 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 2.7431 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 3.7233 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4770 2.2558 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1700 -0.1691 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 -1.1384 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 1.5482 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 0.8257 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1328 1.4178 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4508 2.1155 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 0.4081 -1.5745 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