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
2.5770 0.6681 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 0.5887 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 1.5270 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -0.6185 0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5617 -0.8988 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 -0.7279 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 0.1482 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 0.1174 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 1.7163 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 0.1367 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 -2.0030 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 -0.3893 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5446 -1.3127 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 0.7652 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 0.2826 -0.8447 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