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
-0.9995 0.8252 5.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 -0.4518 4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -0.1804 3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 -1.3961 2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 -1.1094 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 -0.0200 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 0.3090 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 1.2344 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 1.7379 -0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 1.7675 -2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 1.8175 -3.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 0.9958 -4.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 0.8255 -3.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 0.0417 -3.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 -0.6341 -4.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -0.4554 -5.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 0.3507 -5.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 2.5712 -2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9103 3.1115 -2.9748 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -0.8240 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -1.9983 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 0.8452 6.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 1.7307 4.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 0.7841 6.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0584 -0.8711 4.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 -1.1797 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 0.6618 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 0.1847 3.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -1.6786 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -2.2456 2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 -2.0463 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -0.2468 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 0.9444 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 2.4532 -4.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2172 1.3600 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 -0.1080 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 -1.2397 -5.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3593 -0.9557 -6.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 0.4379 -6.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 0.0570 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 -0.6031 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 -1.8413 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 -2.0342 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -2.9272 1.1745 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