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
-0.9478 5.7501 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0539 4.7545 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 3.3895 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3674 2.2333 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5795 0.9705 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0385 0.8182 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 -0.3549 -0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 -1.6720 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 -1.6748 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 -2.7556 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7584 -3.7446 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 -3.7149 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6196 -4.8008 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 -4.7672 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -3.6824 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 -2.5701 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 -2.6480 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -3.6717 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -4.2814 1.4332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6303 0.7319 1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 0.5621 3.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 5.8477 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 6.6887 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3029 5.2385 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9598 4.9508 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 4.8921 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2590 3.3219 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 3.3201 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 2.2176 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 2.3107 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 0.1440 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3068 1.6423 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 0.9667 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 -4.7994 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 -5.6385 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 -5.6418 -3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7120 -3.6514 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9503 -1.7687 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 -1.7723 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 1.5715 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -0.1857 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0497 1.4079 3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 0.4248 4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 -0.3592 3.2507 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