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
-6.1917 0.4728 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 -0.7827 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 -0.5486 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 -0.0676 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 0.2202 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1710 -1.0383 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 -0.7832 0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -1.7548 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 -2.8922 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -1.4889 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 -0.2906 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 0.1426 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9185 1.0187 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2343 1.4379 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1138 1.0044 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6219 0.1368 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -0.2814 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -2.5837 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 -3.4791 -0.6674 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 1.4401 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 1.5942 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 1.3253 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2680 0.3884 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1829 0.6468 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 -1.6280 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 -1.0856 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 0.0801 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 -1.5588 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 -0.7790 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 0.8704 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 0.3719 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 -1.5023 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -1.7677 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 0.4736 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 1.3641 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 2.1232 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1476 1.3360 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2954 -0.2226 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 -0.9521 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 2.3185 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 1.5753 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 0.6956 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7636 2.1466 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0460 2.3041 -1.8323 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