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
4.8453 2.2501 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 0.8385 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8904 -0.0707 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 0.4707 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 -0.1987 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 -0.2749 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -0.9274 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 -0.5609 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 0.4734 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 -1.3582 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7446 -1.1147 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2838 0.0080 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 -0.2095 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 0.8541 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4218 2.1607 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 2.3946 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 1.3148 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 -2.5542 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 -3.4926 -3.0163 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -1.4704 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0452 -2.5674 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 2.6940 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 2.9194 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 2.2888 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9732 0.4546 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9770 0.7983 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 -0.1016 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 -1.0683 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 1.5746 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 0.4665 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 0.5053 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -0.9027 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 0.7111 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 -1.8485 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 -1.2207 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 0.6902 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 3.0009 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 3.3968 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 1.5263 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 -1.8200 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -1.1957 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 -2.6737 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 -3.5329 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 -2.6278 1.7590 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