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
6.0873 0.2647 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 0.4775 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 -0.0063 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 0.7190 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 0.2972 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0565 1.0849 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 0.7462 0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 0.8878 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 1.3537 -1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 0.4967 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 0.0087 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3034 -0.3757 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3764 0.4385 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6882 0.0469 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 -1.1500 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 -1.9823 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5950 -1.5707 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 0.6668 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 0.8048 -2.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -1.1624 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 -1.6413 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1556 0.1041 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 1.1977 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5757 -0.5611 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 -0.0399 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3382 1.5517 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 0.2740 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9377 -1.0862 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2181 1.8068 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 0.5528 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 0.5142 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 2.1820 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 1.0190 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 -0.1152 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 1.3777 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4746 0.7135 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9627 -1.4801 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1279 -2.9244 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 -2.2429 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4388 -1.3253 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 -1.8021 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -2.2508 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 -2.3012 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 -0.7943 1.4656 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