Monomers
Allyl isobutyrate
Identifiers
IUPAC name
prop-2-enyl 2-methylpropanoate
InchI
InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3
InchI Key
QNBDJTKBKITRJI-UHFFFAOYSA-N
SMILES
C=CCOC(=O)C(C)C
Canonical SMILES
CC(C)C(=O)OCC=C
Isomeric SMILES
CC(C)C(=O)OCC=C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H12O2
Heavy Atom Count
9
Molecular Weight
128.171
Exact Molecular Weight
128.0837
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.3716
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
21 20 0 0 0 0 0 0 0 0999 V2000
3.4857 -0.5908 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -0.3467 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 0.8657 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 0.6201 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2825 -0.0966 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -0.5256 1.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 -0.2976 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0892 -1.0404 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 1.0834 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -1.4816 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 0.1021 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 -1.0626 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9794 1.5385 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 1.4810 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 -0.7985 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 -2.0771 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 -0.5626 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 -0.9913 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 1.6652 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4937 0.9899 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1315 1.5254 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 1 0
1 10 1 0
1 11 1 0
2 12 1 0
3 13 1 0
3 14 1 0
7 15 1 0
8 16 1 0
8 17 1 0
8 18 1 0
9 19 1 0
9 20 1 0
9 21 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers