Monomers
Hexyl 2-cyano-3-phenylprop-2-enoate
Identifiers
IUPAC name
hexyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C16H19NO2/c1-2-3-4-8-11-19-16(18)15(13-17)12-14-9-6-5-7-10-14/h5-7,9-10,12H,2-4,8,11H2,1H3
InchI Key
ZEFYSDVBUAAATG-UHFFFAOYSA-N
SMILES
CCCCCCOC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
CCCCCCOC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
CCCCCCOC(=O)C(=CC1=CC=CC=C1)C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H19NO2
Heavy Atom Count
19
Molecular Weight
257.333
Exact Molecular Weight
257.1416
Valence Electrons
100
Radical Electrons
0
tPSA
50.09
MolLogP
3.7171
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
38 38 0 0 0 0 0 0 0 0999 V2000
-4.4235 1.6134 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 0.4128 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 -0.3549 1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 -0.8718 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 -1.6253 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 -2.2687 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -1.5483 0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 -0.9028 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 -0.9204 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 -0.1467 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 -0.1107 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 0.5728 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 1.2667 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 1.9039 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9398 1.8780 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 1.2034 -2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 0.5666 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0561 0.5134 -2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 1.0625 -3.4484 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 1.3154 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 2.3980 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2370 2.0174 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5194 -0.2511 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7917 0.7620 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5687 0.2717 2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -1.2109 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 0.0816 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 -1.3648 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -2.4580 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 -1.0097 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 -2.7696 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 -3.1887 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 -0.6420 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0755 1.2858 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1831 2.4530 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8366 2.3758 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 1.1929 -3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 0.0525 -3.0060 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
17 12 1 0
1 20 1 0
1 21 1 0
1 22 1 0
2 23 1 0
2 24 1 0
3 25 1 0
3 26 1 0
4 27 1 0
4 28 1 0
5 29 1 0
5 30 1 0
6 31 1 0
6 32 1 0
11 33 1 0
13 34 1 0
14 35 1 0
15 36 1 0
16 37 1 0
17 38 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers