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
-5.0797 2.7186 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 1.2987 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0356 1.3646 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 0.1859 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -0.9883 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1858 -1.9697 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -1.4647 0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 -1.0508 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 -1.1344 -1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -0.5246 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 -0.1598 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4724 0.3659 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 -0.0719 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 0.4645 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9692 1.3962 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 1.8269 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 1.2961 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 -0.4593 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 -0.4171 2.7170 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 -1.6578 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 -2.8941 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1868 2.5697 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 3.3189 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 3.0899 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 1.0237 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 0.7101 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 1.8781 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 2.1205 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 -0.2024 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 0.5669 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 -0.7129 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6404 -2.1929 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 -2.9091 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8606 -0.2391 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 -0.7986 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6717 0.1549 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9562 1.8115 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9809 2.5509 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 1.6640 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.9732 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0344 -1.9789 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 -3.1222 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4003 -2.6756 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 -3.7794 -0.8924 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