Monomers
Allyl acetate
Identifiers
IUPAC name
prop-2-enyl acetate
InchI
InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
InchI Key
FWZUNOYOVVKUNF-UHFFFAOYSA-N
SMILES
CC(=O)OCC=C
Canonical SMILES
CC(=O)OCC=C
Isomeric SMILES
CC(=O)OCC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8O2
Heavy Atom Count
7
Molecular Weight
100.117
Exact Molecular Weight
100.0524
Valence Electrons
40
Radical Electrons
0
tPSA
26.3
MolLogP
0.7355
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
-2.7076 0.5253 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3782 0.0173 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 0.0832 1.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4293 -0.5200 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7952 -0.9632 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 0.0919 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 0.4055 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 0.3266 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 1.6105 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -0.0251 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -1.5134 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 -1.7171 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 0.6306 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 1.1800 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 -0.1320 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 3
1 8 1 0
1 9 1 0
1 10 1 0
5 11 1 0
5 12 1 0
6 13 1 0
7 14 1 0
7 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers