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
-6.2179 1.3134 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8798 -0.1250 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -0.5331 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 0.3180 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 -0.0250 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 0.8988 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 0.9709 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 0.1716 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9826 -0.9033 -0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 0.4776 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 -0.3707 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 -0.1429 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5068 1.1117 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8197 1.3250 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6236 0.3524 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0747 -0.9099 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 -1.1490 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 1.6656 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 2.6402 1.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -1.4757 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9770 -1.8783 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5103 2.0083 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 1.5079 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2732 1.5103 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6378 -0.7947 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 -0.2493 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -1.6186 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 -0.3460 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 1.3695 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 0.3617 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 0.2007 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 1.9818 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 0.7957 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 -1.3113 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 1.9078 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2330 2.3128 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6493 0.5811 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6913 -1.6949 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3045 -2.1336 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -2.0977 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -1.8849 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -2.7641 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9816 -2.2713 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 -1.1036 -1.9895 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