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
-3.4306 -0.1303 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 -0.7423 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 0.0074 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3620 -0.0600 0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 0.4047 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 0.9261 -1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 0.3356 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 1.1318 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -1.1130 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 -0.6591 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 0.9176 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -1.8068 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 1.0474 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 -0.4285 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 0.7047 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 0.8709 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 0.7897 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 2.2103 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 -1.1695 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -1.6178 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 -1.6191 -1.2053 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