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
-3.7113 2.4821 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 2.8940 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 1.7900 2.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 0.6425 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 -0.3371 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -1.5320 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 -1.2945 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -1.0740 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 -1.0923 -0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.8401 -2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 -0.7213 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -0.4919 -3.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 0.3611 -4.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 0.5496 -5.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 0.0492 -5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 -0.8069 -4.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 -1.0201 -3.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 -0.8083 -3.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.7763 -4.3981 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 -0.9829 3.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -1.9534 4.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8183 1.3871 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2800 3.0674 3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0921 2.7631 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 3.6355 3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 3.4908 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 2.2312 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5391 1.4121 3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 0.1637 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 1.0079 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 0.1909 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 -2.1507 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 -2.2089 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 -0.8260 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 0.7900 -4.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 1.2159 -6.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 0.2123 -6.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1389 -1.2359 -5.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 -1.6936 -3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 -0.2954 4.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7702 -1.5823 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -2.9379 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 -1.4610 4.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1147 -2.2138 5.1949 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