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
2.3089 0.8263 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 -0.0650 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -0.6219 1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 -0.3116 -0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 -1.0972 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 -0.5067 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 0.6200 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 0.6590 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8137 0.6584 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 1.9002 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -1.0844 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6487 -2.1612 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 -1.0489 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 1.2434 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5703 0.9897 1.1200 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