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
-5.8775 2.3916 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3221 1.1678 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8356 1.0557 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 -0.1688 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 -0.3713 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 0.8024 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 0.5883 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 0.4553 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1147 0.5234 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 0.2273 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0096 0.1547 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -0.0664 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -0.9663 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3287 -1.1776 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1332 -0.5044 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5872 0.3947 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2041 0.6209 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 0.0662 2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 -0.0630 3.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 -1.5993 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0719 -2.8116 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8863 3.2338 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9264 2.1492 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 2.6795 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8361 0.2331 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4390 1.3098 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 1.9877 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 0.8743 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 -0.0858 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8629 -1.0372 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -0.5633 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 0.9074 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 1.7504 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 0.2596 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 -1.4835 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8054 -1.8781 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1939 -0.7049 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2145 0.9272 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 1.3434 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 -1.6889 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 -1.4636 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -3.2774 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 -2.6060 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -3.5866 -0.1778 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