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
-5.1698 0.9290 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0549 0.0497 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -0.2549 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 -0.9692 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -0.3203 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 0.9183 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 0.3739 -0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 1.0239 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 2.2560 -0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7530 0.3078 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 0.9085 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 0.2556 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 -0.4846 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 -1.1178 2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9428 -1.0541 2.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2554 -0.3105 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2431 0.3469 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 -1.1304 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 -2.1968 0.6246 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 1.6226 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0617 1.6197 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4230 0.3295 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6092 0.5049 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6212 -0.9188 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2205 0.7410 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 -0.8328 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8362 -1.1998 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2052 -2.0093 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 -1.0639 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -0.1182 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 1.6742 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 1.3015 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 1.9727 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 -0.5509 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -1.7040 3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 -1.5784 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2627 -0.2637 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4009 0.9424 -0.1916 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