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
3.3455 0.3425 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 -0.3294 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 -1.4510 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 -1.1331 0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 0.0064 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 0.6904 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 0.3880 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 1.6459 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -0.7689 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 1.1635 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 0.0481 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 -0.0238 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -2.3570 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -1.5982 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 0.5804 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5333 1.5574 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9162 1.9968 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 2.4336 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -0.8666 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 -1.6831 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 -0.6417 -0.2915 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