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
-2.6740 -0.2504 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2785 0.1008 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 1.1681 0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 -0.6735 -0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -0.2296 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -0.0629 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 0.0807 1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 0.4287 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 -1.3105 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8407 -0.1316 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -1.1098 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 0.5919 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 1.3074 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -0.8342 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 0.9248 1.8032 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