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
-2.9669 0.5135 2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 1.7219 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7043 1.5023 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 1.1946 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 2.2804 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 1.7967 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 0.6813 -0.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -0.0630 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 0.2037 -2.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 -1.2116 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 -1.9851 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2803 -3.1156 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2936 -3.9431 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 -5.0194 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 -5.3205 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 -4.5289 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -3.4423 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 -1.3475 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 -1.4409 1.8377 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 3.5556 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8340 4.6044 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 -0.2582 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 0.0818 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 0.8277 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 2.0176 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8441 2.6011 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 0.7062 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1182 2.4326 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9710 0.2711 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 0.9579 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 2.4300 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 1.5587 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 2.6380 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 -1.7937 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 -3.7065 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8224 -5.6280 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 -6.1725 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 -4.7599 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3490 -2.8025 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7580 3.9546 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 3.5049 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 4.6723 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 4.2775 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2336 5.5530 -0.8859 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