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
4.6766 0.8521 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7826 1.1286 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 0.8594 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1601 -0.5789 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 -1.0081 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6865 -0.2810 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -0.7509 -0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 -0.2190 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7658 0.6849 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 -0.6783 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1071 -0.2699 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 0.7927 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4928 0.5494 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9142 1.5941 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3932 2.8645 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4277 3.0959 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 2.0483 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 -1.7720 -2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 -2.6168 -2.9415 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 -2.4910 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -3.2898 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 1.2812 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 -0.2211 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 1.3312 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 0.5547 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0901 2.2102 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 1.1108 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 1.4810 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -1.1760 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 -0.7612 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 -0.7943 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -0.4290 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 0.8149 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8989 -0.7356 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9508 -0.4228 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6852 1.4654 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 3.6893 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 4.0572 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 2.2721 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 -2.7961 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 -2.8324 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -2.9412 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -4.3338 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 -3.3389 -0.3385 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