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
4.9585 -0.3886 -2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 -1.2699 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 -0.4855 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 0.4453 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2022 0.0379 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 1.3243 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 1.1115 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 0.2867 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -0.2828 2.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9810 0.0636 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 0.6186 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2699 0.3172 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6728 -0.9914 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0068 -1.3605 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9663 -0.3482 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5645 0.9651 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2463 1.2800 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 -0.7975 2.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -1.4334 3.4188 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 -0.3824 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 -0.7941 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0233 0.6962 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 -0.5440 -3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -0.4618 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9580 -1.6934 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 -2.1921 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8858 -1.1979 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 0.1451 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8711 0.9734 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 1.3394 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -0.7644 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6786 2.0475 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8384 1.6292 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5675 1.2885 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8925 -1.7556 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2783 -2.3935 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9824 -0.6681 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2780 1.7671 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9878 2.3464 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9324 0.4929 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -1.2243 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0113 -1.4923 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 0.0878 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -1.3956 -2.4637 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