Monomers
Allyl propionate
Identifiers
IUPAC name
prop-2-enyl propanoate
InchI
InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
InchI Key
XRFWKHVQMACVTA-UHFFFAOYSA-N
SMILES
CCC(=O)OCC=C
Canonical SMILES
CCC(=O)OCC=C
Isomeric SMILES
CCC(=O)OCC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H10O2
Heavy Atom Count
8
Molecular Weight
114.144
Exact Molecular Weight
114.0681
Valence Electrons
46
Radical Electrons
0
tPSA
26.3
MolLogP
1.1256
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
18 17 0 0 0 0 0 0 0 0999 V2000
3.3382 0.2498 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -0.5439 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 0.2959 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 1.5150 -0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -0.3364 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5557 0.4144 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 -0.5320 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -0.2938 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 0.7499 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 -0.4700 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 0.9948 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 -1.3300 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 -0.9854 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 1.2509 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6190 0.8241 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 -1.4015 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 0.5532 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4136 -0.9549 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 3
1 9 1 0
1 10 1 0
1 11 1 0
2 12 1 0
2 13 1 0
6 14 1 0
6 15 1 0
7 16 1 0
8 17 1 0
8 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers