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
2.7109 0.0766 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -0.3634 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 -1.4883 0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 0.4392 -0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 0.0558 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -0.2139 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 0.4779 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 -0.8129 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 0.4879 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 0.7980 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 0.8539 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6602 -0.8733 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 -0.9822 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4815 0.2880 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 1.2568 -0.7325 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