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
-5.2916 1.1858 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 0.7440 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 1.0382 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 0.5056 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -0.9551 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 -1.2176 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2454 -0.6360 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1170 -0.8883 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7416 -1.6905 -0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 -0.2371 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -0.5100 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 0.0961 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 0.7058 -2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 1.2303 -2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0933 1.1233 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6758 0.5200 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3970 0.0095 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 0.6842 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 1.4336 1.8759 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2017 -1.7377 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7950 -1.3080 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 1.9699 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 1.7062 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 0.3573 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 1.3743 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7610 -0.2624 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 2.1834 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5551 0.7221 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 0.9701 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4169 0.9766 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5557 -1.3606 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5466 -0.8813 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 -2.3130 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8975 -1.1832 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 0.7972 -3.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5196 1.7009 -3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0926 1.5373 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3396 0.4400 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0196 -0.4794 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -1.9377 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 -2.7985 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 -1.5119 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -1.8619 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6651 -0.2415 2.0489 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