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
-4.5757 1.3691 -2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 -0.0624 -2.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 -0.8921 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 -0.2629 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 -0.9840 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 -0.2849 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -0.2051 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 0.4370 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 0.9148 2.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 0.5394 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 1.1583 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 1.3332 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9511 0.2767 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2023 0.4493 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8134 1.6891 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2462 2.7635 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9950 2.5570 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 -0.0125 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 -0.4754 -1.8853 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 -2.4389 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 -3.0755 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 1.9703 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3032 1.7161 -3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9703 1.4047 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 -0.5321 -3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 -0.1759 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -1.9226 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 -0.8341 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 0.7624 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 -0.1245 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 -0.9453 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 -0.8897 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 0.7058 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 1.5787 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 -0.7150 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6480 -0.3938 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7930 1.8265 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 3.7022 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 3.4193 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1686 -2.9936 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 -2.6173 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 -4.1698 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -2.9095 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -2.6564 2.4927 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