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
-4.4462 -3.9709 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -2.6975 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 -2.7926 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 -1.4784 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 -0.3201 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -0.6015 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -0.7227 0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 0.0519 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 0.9263 1.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 0.2075 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1045 0.4843 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 1.4789 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 2.4478 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0253 3.4342 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0799 3.4851 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2129 2.5170 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 1.5344 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -0.8596 -2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 -1.5012 -2.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 0.9906 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 2.1946 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -3.9811 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 -4.1398 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0233 -4.8613 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 -2.6482 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -1.8630 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 -3.0794 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -3.5889 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 -1.3446 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -1.6147 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0837 -0.2823 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 -1.4691 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 0.2769 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 -0.0944 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 2.4870 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 4.1732 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 4.2145 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0454 2.5295 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 0.8117 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 1.1515 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 0.9686 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 2.6361 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 1.9437 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 2.9657 0.1640 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