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
-5.4882 -0.7904 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6628 -1.5386 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 -1.7894 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2862 -0.7286 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 0.2536 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 1.2790 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 0.9096 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9746 0.3154 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 -0.0341 -2.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 0.0225 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1436 0.3988 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 0.2049 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 -1.0069 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4779 -1.2545 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3195 -0.2630 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7776 0.9689 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 1.1847 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 -0.6140 -2.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 -1.1186 -3.3489 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 1.0992 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 1.9356 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0423 -1.5553 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3091 -0.2791 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9144 -0.1125 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 -2.5987 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 -1.2507 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 -2.5208 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2727 -2.4458 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 -0.2030 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 -1.3180 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 -0.2811 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 2.0809 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 1.8275 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 0.8996 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 -1.7872 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8815 -2.2169 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3696 -0.4557 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4253 1.7611 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 2.1479 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 1.8080 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7449 0.5768 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 3.0199 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 1.8214 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4141 1.6476 -0.8679 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