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
-4.0684 2.5604 -3.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 2.2490 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4266 1.3759 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 0.9179 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 1.8407 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 1.0141 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2785 0.1488 1.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 -0.7206 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -0.6861 3.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -1.6290 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 -1.6709 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -2.5413 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 -3.2345 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -4.0495 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4549 -4.1508 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6312 -3.4821 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 -2.6717 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -2.4877 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0952 -3.1853 3.4165 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 2.9185 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 2.4935 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1190 2.2431 -3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 3.6426 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 1.9799 -3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 3.2155 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 1.7111 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 0.4367 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6307 1.8084 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 0.2061 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5597 0.1672 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 2.3601 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 1.6563 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5671 0.4374 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -1.0153 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -3.1377 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1903 -4.5893 -2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 -4.7915 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 -3.5613 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7991 -2.1487 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 3.8336 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4106 3.3354 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 2.8507 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 2.9494 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 1.4014 1.9940 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