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
-4.7686 1.0568 -3.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 -0.3895 -3.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 -0.4170 -2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 0.2255 -2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 0.3633 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -0.9130 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -0.7147 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 0.4005 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 1.2746 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 0.4115 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -0.6120 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -1.1254 3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -2.5612 3.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 -3.0605 4.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 -2.2150 5.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 -0.8548 5.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 -0.4271 4.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 1.7154 2.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 2.7305 3.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 1.3549 -2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 0.9525 -3.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 1.4935 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 1.5810 -4.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 1.0470 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 -0.9223 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 -0.8155 -4.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 0.1202 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 -1.4468 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 -0.5800 -3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 1.1214 -3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4282 0.9477 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -1.5208 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 -1.5392 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 -1.4422 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -3.2037 3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7121 -4.1189 4.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -2.5968 6.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 -0.1992 5.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 0.6991 4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 2.3421 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1022 1.2268 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 1.0118 -4.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -0.1156 -3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 1.5760 -3.8690 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