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
-5.8512 0.7938 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -0.6040 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 -0.7800 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1905 -0.4396 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 -0.5509 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 0.3361 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 0.1862 -0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 0.8676 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 1.6479 1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 0.7281 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 1.4147 1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 1.2863 2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 2.4742 2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3682 2.3932 2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0445 1.1920 2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3320 0.0361 2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 0.0787 2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -0.1443 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 -0.8463 -0.6405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -1.9316 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 -2.8631 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8526 1.0868 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0597 1.4990 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9632 0.8045 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2154 -0.8897 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6674 -1.3121 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 -0.0902 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0588 -1.7954 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 0.6145 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -1.0551 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 -0.1699 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8440 0.1030 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 1.4031 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 2.0653 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 3.4130 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9411 3.3095 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0976 1.1122 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8082 -0.9248 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 -0.8255 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 -2.3607 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -1.8410 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 -2.4014 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 -3.2685 -2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0026 -3.7518 -2.0203 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