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
1.8243 4.6219 -2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 4.2370 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 3.5581 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 3.1990 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 2.3046 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 0.9956 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 0.2489 0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 -1.0488 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 -1.6196 -0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 -1.8481 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -2.9223 1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 -4.1335 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 -4.1019 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 -5.2309 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -6.3729 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -6.3946 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -5.2980 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 -0.7890 2.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 -0.0436 3.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 2.0371 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 1.1301 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 4.5264 -3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0114 5.7102 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 4.1184 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 5.1424 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0367 3.5934 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 2.7286 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 4.3240 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 4.1558 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 2.6639 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 2.7792 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 1.2581 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 0.4196 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 -3.1794 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 -3.2010 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 -5.0979 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 -7.2312 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 -7.2704 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -5.2915 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 1.5994 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 3.0069 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 0.8687 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1430 1.6476 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1073 0.1998 -0.0801 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