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
-4.4257 -1.1150 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 -1.8633 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2062 -0.9200 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 -0.2930 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2808 0.6675 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 0.0223 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -1.0114 -1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 -0.7422 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 0.4443 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -1.8101 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4871 -1.6144 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 -0.4068 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4045 -0.3609 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 0.7638 1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1731 1.8691 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 1.8623 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 0.7097 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -3.1501 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 -4.2164 -1.9001 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 1.7655 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 2.5479 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8043 -1.3633 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 -1.3827 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 -0.0153 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 -2.6827 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 -2.2921 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -0.1439 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7952 -1.5115 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 -1.1137 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 0.2668 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5608 1.1918 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 0.8366 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 -0.2499 -2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 -2.5265 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 -1.2090 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 0.7754 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 2.7334 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 2.7285 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 0.7166 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 1.3115 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 2.4229 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 3.6297 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 2.3893 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 2.3393 0.6671 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