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
1.7690 2.9337 2.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 2.5715 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 1.5159 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 0.2632 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 -0.7952 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -1.2706 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 -1.7395 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 -2.3641 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -3.4134 0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -1.8751 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 -0.7584 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 -0.1432 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 1.1870 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 1.7845 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1802 1.1444 -3.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0018 -0.2737 -3.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9792 -0.8561 -2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 -2.7393 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9795 -3.5213 -0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3680 -1.8058 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5838 -1.1286 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 3.9942 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 2.4134 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 2.4784 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 2.1980 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7341 3.4740 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 1.9339 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 1.2839 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 0.5372 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8938 -0.0901 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -0.1647 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 -0.3556 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 -1.8829 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 -0.1483 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 1.7055 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 2.8571 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 1.5747 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 -0.7950 -4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -1.9458 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 -2.5696 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -2.3523 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 -0.3440 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 -1.8606 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -0.6573 1.1273 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