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
-5.5948 0.1485 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2902 -1.3034 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -1.4550 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -0.7205 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 -0.7034 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0732 -0.1120 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2085 -0.1649 -0.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 0.4424 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 0.9814 0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 0.4506 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6336 1.0349 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 1.7457 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4042 2.7226 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2758 3.3536 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2939 3.0378 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 2.0680 2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 1.4663 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 -0.1844 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 -0.6780 -3.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 -1.9511 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -3.1934 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5160 0.2353 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7897 0.6330 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7318 0.6453 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5827 -1.8316 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8764 -1.7264 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -2.5218 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 -0.9974 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 0.3582 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 -1.0171 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.0554 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9683 -0.8186 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 0.9119 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 0.6635 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 2.9849 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9775 4.0955 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9574 3.5134 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4519 1.8670 3.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 0.7108 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5983 -1.8479 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 -2.2163 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -3.0319 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -3.9141 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 -3.7368 -1.0285 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