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
-3.6228 -2.7535 3.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4497 -1.5917 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 -1.8205 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 -0.5691 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 -0.1322 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -1.2226 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 -0.7889 -0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 -0.5660 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 -0.7837 1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 -0.0993 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 0.1774 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 0.6434 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 1.7822 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6603 2.1697 -2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7160 1.5455 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4269 0.4058 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 0.0132 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 0.0810 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 0.2329 2.2798 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1624 1.1496 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 2.2505 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5916 -3.2548 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 -2.3351 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 -3.4368 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -1.3211 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 -0.7280 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 -2.6855 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 -1.9837 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 -0.6867 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 0.2315 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 0.0677 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 -2.1053 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -1.4149 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 0.0491 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 2.2732 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8980 3.0547 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7316 1.8796 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2128 -0.1341 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9047 -0.8890 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 1.5106 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 0.9734 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6210 3.2486 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 2.2257 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 2.0987 -0.5491 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