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
-5.7454 2.0139 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 1.4043 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1147 0.7201 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 0.2018 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -0.8514 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -1.1265 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 0.0185 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 -0.1535 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 -1.3486 -0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 0.9342 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 0.6167 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9460 0.2651 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2306 -0.9687 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 -1.4751 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5556 -0.7828 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3454 0.3442 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 0.8259 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 2.2093 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 3.2332 0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 -1.3248 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 -1.9310 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 1.6483 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 1.8296 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6432 3.1562 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 2.2197 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 0.7538 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 0.0521 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 1.5721 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 1.1222 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5394 -0.0825 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -1.8831 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 -1.9138 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 -1.5216 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9389 1.9417 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3502 -1.4336 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7057 -2.3848 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5785 -1.1927 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2035 0.8807 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9265 1.7773 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -2.1969 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 -0.6590 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 -3.0798 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -1.6620 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6736 -1.7683 -0.2243 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