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
Resources
cid=

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
    4.0038    0.2855    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.6497    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.5145   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.4513    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.3228   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -0.2682   -1.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.2514    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.1153   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    0.9619    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    1.1439   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    0.1710    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -1.5083    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    0.4540   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -1.3708   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.1332    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.6452   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.0858   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.2363    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    1.7938    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.7187    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    1.2609    1.6074 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