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
-5.0342 -0.3304 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 -1.1465 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -0.6114 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6642 0.8113 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 1.5186 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 0.9127 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 0.9381 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5399 0.4252 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 -0.0289 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 0.4350 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 -0.0211 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 -0.6529 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6380 -0.1732 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4452 -0.7422 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0158 -1.8616 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -2.3550 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 -1.7730 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 1.0247 -2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 1.4905 -3.6601 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6819 1.8750 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 0.7401 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 -1.0762 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2791 0.2182 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 0.2914 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 -1.0609 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9584 -2.2152 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 -0.8957 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 -1.2232 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 1.3780 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 0.8935 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 2.5333 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 1.5672 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6040 -0.0923 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0856 0.0706 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9856 0.7056 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 -0.3080 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6781 -2.3029 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 -3.2376 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0051 -2.2424 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 2.6357 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9899 2.4369 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 1.0221 3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 -0.1662 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 0.5931 2.2236 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