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
-2.7140 0.3948 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -0.2066 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 -0.8501 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 -0.0877 -0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 -0.6627 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 -0.0613 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6869 0.6007 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -0.1810 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 0.2558 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 1.4769 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 -0.4817 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 -1.7693 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -0.1615 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 0.6825 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 1.0510 0.9585 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