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
-5.6380 -0.9891 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 -1.6239 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 -1.3652 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7937 -1.8347 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -1.4980 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 -0.0563 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 0.5428 -0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 0.5297 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 -0.0792 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 1.0846 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 1.7558 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 2.1055 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 1.2715 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 1.4921 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5678 2.7926 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 3.7232 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 3.5227 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 1.3574 2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 1.5986 3.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -2.1547 -2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 -1.7905 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1248 -0.0805 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1210 -0.6248 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4966 -1.6535 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9309 -1.2359 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 -2.7167 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -0.3276 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -2.0327 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -1.3187 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 -2.8923 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 -2.0376 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7179 0.3070 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 0.4257 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 1.5359 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3585 0.2129 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6613 0.7960 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5582 2.9749 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1955 4.7309 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 4.1367 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 -1.9816 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 -3.2886 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 -1.2173 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -1.3428 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 -2.7543 -3.6191 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