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
-4.5932 0.6224 -2.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -0.8204 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -1.2548 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 -0.8214 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 0.6270 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 1.2110 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 0.4738 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 0.7720 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9980 1.6685 -1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 0.0787 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 0.3561 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -0.2960 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 0.4512 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6984 -0.1387 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -1.5053 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6736 -2.2737 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5240 -1.6803 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -0.9480 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6807 -1.7333 1.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 0.7792 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 2.2258 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3062 1.0640 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 1.2392 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 0.7085 -3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4097 -1.3892 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2009 -1.2457 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 -2.3956 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1587 -1.0501 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 -1.4177 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 -1.1257 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 1.2137 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 2.2744 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 1.0879 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3976 1.1350 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4697 1.5432 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5406 0.5119 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6774 -1.9429 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7220 -3.3465 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6657 -2.2456 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3508 0.2962 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 0.2576 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 2.2831 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 2.5967 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 2.8425 1.7361 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