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
-5.8961 0.0096 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 -1.0119 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 -0.9460 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4765 0.4226 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 0.4640 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4179 -0.5087 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 -0.4362 -1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -0.6488 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 -0.9490 0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 -0.5235 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 -0.7304 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6015 -0.6393 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 -1.5977 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7631 -1.5426 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3306 -0.5236 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5764 0.4350 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1835 0.3806 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 -0.1877 -1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 0.0962 -2.9291 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 1.8666 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 2.5841 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 0.9146 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 0.2231 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 -0.3633 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8802 -0.8738 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -2.0121 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 -1.1514 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -1.7332 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 0.6348 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 1.1321 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 0.1276 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9038 -0.5176 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6170 -1.5381 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 -0.9940 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8727 -2.3808 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3204 -2.3060 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4175 -0.4690 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9941 1.2500 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 1.1444 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 2.4392 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 1.9119 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 2.8420 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 2.1200 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 3.5864 -1.5518 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