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
-3.1852 3.8348 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 2.8172 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 1.4303 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0190 1.2497 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2050 -0.1803 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 -1.1851 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -1.1629 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 -1.3010 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8771 -1.5111 2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 -1.2151 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 -0.9972 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0666 -0.8874 -2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -0.1913 -1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2726 -0.1042 -2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 -0.7586 -3.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -1.4700 -4.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9608 -1.5482 -3.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 -1.3797 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3074 -1.4953 1.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 -0.4153 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 -1.8422 3.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 4.2591 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7512 4.6493 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 3.3014 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 2.8739 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 3.0492 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 1.2489 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 0.6709 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 1.9296 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9523 1.4797 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3734 -0.3254 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 -1.2540 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 -2.2006 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9537 -0.8815 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 0.3250 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1756 0.4440 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0148 -0.6910 -4.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -1.9605 -5.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 -2.1100 -3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 0.2133 3.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -0.1117 3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2290 -1.9600 4.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -2.4828 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 -2.1539 2.9828 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