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
-4.8147 0.0301 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 -0.5350 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 -1.4641 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 -1.2038 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 -0.6315 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -0.8426 -1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 -0.3498 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 1.0516 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 1.7495 -1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 1.5365 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 1.8855 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 0.8215 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 0.8196 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3040 -0.1353 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 -1.0982 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 -1.0589 1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6855 -0.1098 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 3.2207 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 4.2768 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6229 -0.4370 -2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7635 0.5070 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 -0.3622 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 1.0982 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -0.5526 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 -0.9432 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9897 0.3566 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3609 -2.4556 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1208 -1.9459 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 -0.6646 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -2.2158 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 0.5524 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -0.4479 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -1.9579 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 2.8998 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 1.5384 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3689 -0.2096 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4898 -1.8250 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 -1.7669 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 -0.0841 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 -1.3836 -2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 0.0093 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 1.2988 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7098 -0.0217 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 1.0505 -1.1713 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