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
-3.9283 1.7494 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 0.4779 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7283 -0.7528 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 -0.6810 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -1.9109 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3034 -1.9737 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -0.9772 -0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6482 0.3234 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 0.8114 -1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 1.2094 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 0.7072 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 1.4873 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 2.7541 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 3.4858 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8798 2.9799 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0667 1.7218 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 0.9462 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 2.5804 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8249 3.6843 -1.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -3.1803 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 -4.4126 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 1.9765 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4476 2.5885 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 1.8676 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 0.6004 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4797 0.3298 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 -0.9995 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 -1.5958 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -0.4795 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 0.1593 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 -1.9100 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4804 -2.0703 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 -2.9579 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -0.3527 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 3.1625 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 4.4856 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7048 3.5693 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0736 1.3055 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2114 -0.0349 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 -3.2305 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 -3.1952 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 -5.2751 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 -4.6514 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 -4.3222 0.6100 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