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
-6.3517 0.1692 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 0.5890 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9820 -0.1296 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.2913 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 -0.4363 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 -0.1198 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0697 -0.6723 1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -0.5641 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 0.3152 0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 -1.4317 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 -1.3623 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 -0.4462 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 -1.0012 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8502 -0.2008 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 1.1699 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 1.7618 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 0.9290 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 -2.4291 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -3.2374 3.2921 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 -0.2520 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 1.1755 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0155 -0.6084 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 -0.3217 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9661 1.0388 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 1.6826 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 0.4449 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 0.0988 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1837 -1.2194 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 0.1807 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 1.3735 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 -1.5425 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 0.9988 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 -0.5363 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 -2.0771 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1377 -2.0815 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4649 -0.6250 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3990 1.7776 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 2.8461 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 1.3482 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 -0.8369 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 -0.7409 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 1.3020 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9266 1.5291 -2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 1.8505 -1.1378 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