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
-1.7119 -4.8783 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 -3.7714 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 -2.4598 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 -2.0217 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 -0.7649 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 0.4241 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 0.3530 0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0920 1.4616 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 2.4283 -0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 1.5220 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 2.6387 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 2.8936 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 2.5133 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7563 2.7702 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2005 3.4266 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 3.8194 -1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 3.5647 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3113 0.4333 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 -0.4955 0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2247 -0.4792 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8211 -0.2926 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -4.8334 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 -4.7702 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 -5.8746 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 -3.6600 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -4.0617 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -1.7031 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 -2.6207 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 -2.8890 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 -1.9205 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 -0.9380 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 1.3470 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4078 0.5932 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 3.4791 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 2.0005 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4596 2.4538 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2625 3.6302 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 4.3377 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 3.8967 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 0.4408 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 -1.3120 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3703 0.5962 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 -1.1290 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9431 -0.1482 -0.1937 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