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
    3.1037    0.7772    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -0.4215    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -1.0786    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.2899    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.8424    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.9827    0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.1146   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.1943   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    1.1432    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    1.2480    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.3157    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -0.9537    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -1.4407    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -2.0100    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.7671   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.7185   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    1.0668   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    0.4488   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    1.0088    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    1.9602   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.4567    1.0060 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