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
-6.0521 0.6450 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 1.8378 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 1.3376 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 0.4555 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 -0.1371 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 0.9609 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 0.6737 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 0.2255 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 0.0177 -2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 -0.0281 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 0.1740 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 -0.0632 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 0.3080 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 0.0569 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4099 -0.5796 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 -0.9547 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 -0.7007 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -0.5127 -2.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2799 -0.9225 -3.4218 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -1.1669 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -2.3442 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0737 0.8641 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1750 0.4432 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 -0.2447 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 2.5082 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0786 2.3858 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 0.8958 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 2.2650 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 1.1129 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8959 -0.3041 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 -0.6317 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 1.6720 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 1.6451 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 0.5374 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 0.8170 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3684 0.3504 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4860 -0.7696 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 -1.4554 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6811 -0.9877 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8683 -1.5898 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2259 -0.8060 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 -2.4502 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -3.2591 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -2.2816 -0.5373 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