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
4.3118 2.5582 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 1.3393 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 0.2639 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -1.0901 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7688 -1.4603 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -0.9348 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 -1.1870 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 -1.4925 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -2.7053 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 -0.6026 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 0.7205 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 1.4460 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 1.3726 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 1.9687 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 2.7345 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5241 2.8347 -2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 2.2300 -2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 -1.1306 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 -1.6012 -0.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 -2.9276 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 -3.7980 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 2.5644 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 2.3551 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 3.4832 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 1.1882 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 1.8166 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 0.6321 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 0.2214 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 -1.8474 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6725 -1.4235 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1458 -0.9378 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -1.1120 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 0.2172 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 1.1555 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 0.7665 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7198 1.8891 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6206 3.2184 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 3.4268 -3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 2.2850 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 -3.0950 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 -3.1834 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -3.3456 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 -4.7671 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -4.0465 0.9555 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