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
-3.3822 2.2201 -4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3328 1.4415 -3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 1.3605 -2.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 0.7082 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0338 1.1478 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 0.0841 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 -0.2896 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -0.9457 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -1.0796 2.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 -1.4353 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 -1.6124 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -2.1963 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 -3.3076 2.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1498 -3.8830 2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3418 -3.3761 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3553 -2.2616 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.6863 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 -1.7367 3.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -1.9843 4.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 1.6503 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 2.8896 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 1.6545 -5.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 3.2534 -4.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 2.2070 -4.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 0.3763 -3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 1.8104 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 2.3594 -2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 0.7498 -3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 0.5259 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9970 -0.4021 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 2.0093 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9970 0.4145 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 -0.8591 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 -1.2968 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 -3.7712 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1581 -4.7584 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2814 -3.8277 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3077 -1.8949 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1560 -0.8311 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 0.8141 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 1.8252 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 2.6441 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 3.5787 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 3.4431 -1.0233 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