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
-5.5373 1.1998 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8212 0.1191 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 -1.0602 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -0.7412 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 -0.1405 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -1.0566 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -0.7377 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -0.6051 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 -0.8314 -1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -0.2079 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 -0.1084 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 0.2708 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 1.2835 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 1.5815 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9996 0.8518 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9280 -0.1729 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 -0.4515 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 0.0530 2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 0.2712 3.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 0.4791 -2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 -0.4134 -3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0329 1.8772 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3671 0.7926 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 1.8235 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 -0.2774 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 0.5614 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0588 -1.8575 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 -1.4396 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -1.6717 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 -0.0755 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 0.7287 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -1.4363 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3606 -2.0249 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -0.3317 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 1.8613 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 2.3580 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9456 1.0809 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8028 -0.7392 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6396 -1.2555 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 1.3312 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 1.0086 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 -0.3327 -4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 -1.4469 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -0.1175 -3.6545 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