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
-5.9717 -1.2886 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 -1.2299 2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 -1.0640 2.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 0.1868 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 0.3407 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 -0.7645 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 -0.7613 0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 -0.0605 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 0.8412 -1.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 -0.3137 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 0.3895 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 0.2432 -1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 -0.9844 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3955 -1.1061 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2170 0.0135 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6134 1.2483 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 1.3572 -1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 -1.3288 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -2.1654 0.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4693 1.7432 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 2.2964 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0186 -2.3708 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0193 -1.0237 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5689 -0.7294 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1893 -2.1676 3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4143 -0.3998 3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 -1.9910 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 -1.0082 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 1.0998 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 0.1372 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 0.1920 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 -1.7497 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 -0.8887 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 1.1683 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 -1.8664 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8330 -2.0783 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2974 -0.0720 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2082 2.1340 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 2.3677 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 1.8845 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 2.4131 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 2.8688 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 1.4668 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 3.0205 -0.0180 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