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
-2.8506 -0.1143 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 0.4483 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4811 1.6982 0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 -0.3340 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 0.3213 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 -0.6024 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 -0.4738 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 -1.1649 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2342 0.4438 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 0.0646 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0697 1.1166 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 0.8298 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 -1.4020 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 0.3048 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 -1.1359 0.0093 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