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
-2.3242 2.0987 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 1.7024 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 0.5962 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 0.9495 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 -0.1255 2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -1.3571 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 -1.2564 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -0.8788 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 -0.6171 2.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 -0.7609 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 -1.0231 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 -0.9360 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 -1.9263 -2.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6326 -1.8421 -3.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5108 -0.7836 -3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 0.2142 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2342 0.1153 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 -0.3716 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5226 -0.0695 1.5128 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 -0.4398 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 0.7606 3.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 3.1772 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 1.5489 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 1.8405 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7724 2.6424 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 1.4621 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 -0.2854 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 0.4033 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 1.1158 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2249 1.9465 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 0.3246 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -2.1636 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1145 -1.7422 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 -1.3360 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 -2.7635 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 -2.6142 -4.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3488 -0.6962 -4.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 1.0636 -2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 0.9289 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -1.2269 3.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 -0.9161 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9697 0.4592 4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 1.3088 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 1.4731 3.9789 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