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
-3.4903 2.7481 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 1.4208 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 0.2687 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -1.0595 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 -1.6342 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 -0.9539 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 -0.7881 -0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 -0.1575 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 0.2074 0.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 0.0069 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 0.5823 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 1.1800 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 2.1731 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 2.7288 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 2.2818 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9362 1.2790 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1794 0.7282 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -0.5055 -2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 -0.9319 -3.7684 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 -3.0369 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 -3.9147 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 2.9183 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 3.5347 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4341 2.6541 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 1.5073 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8853 1.4618 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2824 0.3280 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4323 0.4559 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 -1.1659 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -1.8314 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -1.8784 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 -1.7472 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 -0.1098 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 0.6507 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 2.5874 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 3.5208 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 2.6874 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9552 0.9288 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5183 -0.0482 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 -3.5135 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 -2.9482 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 -3.7792 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 -4.9815 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -3.8551 -0.7869 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