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
-5.4758 -2.2123 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1366 -2.0344 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 -0.5637 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4555 -0.3128 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0581 1.1450 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 1.4158 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 0.9632 -0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 1.3663 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 2.2625 1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 0.7566 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -0.2791 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 -0.9434 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8049 -1.7454 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 -2.3522 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8011 -2.0440 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 -1.2224 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9887 -0.6081 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 1.3692 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 1.8392 1.6454 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 2.0308 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 3.4801 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3492 -2.8081 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 -2.7221 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -1.2026 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4010 -2.7175 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -2.2775 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 -0.2839 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 0.0051 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 -0.7652 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 -0.8692 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 1.4764 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8731 2.5667 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 1.1006 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 -0.6361 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2130 -2.0413 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4471 -2.9900 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7653 -2.4893 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7933 -0.9481 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 0.0366 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1090 1.9522 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 1.7377 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 3.6782 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 4.0917 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 3.7947 -1.4891 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