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
-3.0464 -4.6003 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 -4.1087 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -2.9119 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 -1.7928 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -0.5170 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 0.1883 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 -0.0885 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 -0.4917 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 -1.4711 -2.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -0.0453 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 0.9707 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 1.6016 -2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 2.9954 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 3.5392 -2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5130 2.8232 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 1.4408 -3.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1434 0.8601 -2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 -0.7163 -3.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 -1.2509 -4.3535 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 0.3578 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 1.6885 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 -5.7116 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -4.1596 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 -4.3017 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 -4.9396 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 -3.9965 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 -2.6748 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 -3.2170 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 -1.6061 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 -2.1660 2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 -0.7565 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 0.5611 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9776 1.2551 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 1.4407 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4270 3.5290 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 4.6265 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4354 3.2891 -3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 0.8780 -3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0904 -0.2250 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 0.5176 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 -0.1536 3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8008 1.6127 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 2.0430 3.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 2.4835 2.2095 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