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
-4.6905 1.4591 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 0.5247 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 -0.6149 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 0.0295 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 -0.9252 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -1.8592 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 -1.2515 -1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 -0.4826 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 -0.3701 0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 0.1331 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 0.8735 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 1.2399 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 1.8970 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 2.2165 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 1.8862 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6241 1.2259 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0282 0.9084 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5757 -0.0780 -3.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 -0.2457 -4.5128 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -1.6576 1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 -2.6163 2.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 2.2720 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6974 1.8488 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 0.8941 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 0.1139 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 1.1144 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -1.1528 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -1.2575 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 0.5882 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 0.8054 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 -0.3095 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0869 -2.6963 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 -2.3726 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 1.2723 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 2.2154 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 2.7362 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4109 2.1326 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 0.9527 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5616 0.3903 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 -2.2420 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 -0.9415 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 -2.9122 3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -3.5426 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0244 -2.2018 2.8028 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