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
-3.1964 1.3632 -4.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 -0.1567 -3.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 -0.4378 -2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 0.2581 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 0.0111 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5772 0.6877 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 0.4669 0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 0.4244 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 0.8134 -0.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 0.0065 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 0.0029 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 -0.4288 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3007 -1.3272 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4726 -1.7860 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8841 -1.3766 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1191 -0.4748 2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9453 -0.0233 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 -0.4551 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 -0.8148 3.3781 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 0.5469 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 0.3175 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 1.7534 -3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 1.8245 -3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 1.6205 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -0.5401 -4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 -0.5922 -4.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4214 -0.1010 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 -1.5202 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 1.3268 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -0.2831 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 -1.0779 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0452 0.6377 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 1.8026 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 0.3034 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 -1.6566 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0546 -2.4923 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8010 -1.7396 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -0.1485 3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 0.7062 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 1.6608 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7842 0.1531 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 1.2131 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2875 0.1019 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 -0.5698 2.2653 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