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
-3.1809 1.3328 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 0.1937 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -1.0748 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -0.8665 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -2.0286 -1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 -2.4458 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 -1.4375 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1598 -0.7986 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9393 -1.1461 -0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 0.2470 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 0.8756 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 1.9214 2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 2.9322 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 3.8924 3.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 3.8706 4.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5564 2.8668 3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2459 1.8964 2.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 0.5782 2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 0.8467 3.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 -3.2346 -2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0580 -2.9246 -4.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 1.9715 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 1.9323 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 0.8846 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 0.5355 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 0.0185 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 -1.9374 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 -1.2240 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -0.4995 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 -0.0292 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 -1.7265 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 -2.6966 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 -3.3881 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 0.6269 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 2.9411 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7184 4.6664 3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 4.6370 4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5238 2.8382 4.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 1.1199 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -3.9947 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 -3.7158 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -2.8529 -4.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 -1.9072 -4.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 -3.6967 -4.7137 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