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
-5.5199 -1.8330 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 -1.3215 1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 -0.2088 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 -0.8743 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 -0.0607 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 1.0475 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 1.6036 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 0.8298 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 -0.1637 -1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 1.0487 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 2.0034 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 1.7763 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0369 1.8481 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 1.5079 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 1.1208 -2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 1.0877 -3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 1.3973 -2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -0.1608 -1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 -1.0878 -2.1554 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -0.7174 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 -2.0531 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 -2.7342 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6112 -2.0050 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 -1.0692 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1993 -0.9090 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 -2.1638 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 0.2387 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6339 0.4995 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 -1.4705 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -1.7029 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 0.6791 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 0.7340 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 1.9014 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 2.8763 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 2.1487 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1673 1.5357 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4845 0.8630 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5346 0.7236 -4.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3222 1.4037 -3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 -0.0729 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -0.8531 2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4634 -2.8430 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -2.3544 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 -2.2156 0.5115 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