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
3.7293 0.6636 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5747 1.2483 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 0.2422 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -0.3488 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 -1.3726 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 -0.9159 2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2397 -0.4222 1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -1.1518 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 -2.3408 0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -0.6944 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 0.5159 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6576 0.9406 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8098 0.2371 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8322 0.6918 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7078 1.9047 -2.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 2.6352 -2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 2.1692 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6488 -1.6389 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1127 -2.4114 -1.7642 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 -2.0045 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 -1.0285 3.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 1.3519 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 0.6651 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 -0.3152 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 1.6356 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 2.1040 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 0.8441 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 -0.5406 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -0.7658 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0739 0.4651 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 -2.2638 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -0.0367 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 -1.6916 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1132 1.2499 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9475 -0.7104 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 0.1176 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4592 2.3103 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 3.5943 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 2.7621 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4141 -2.7731 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 -2.4795 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 -0.6203 4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 -0.2278 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3826 -1.5942 4.1396 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