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
    3.0469   -0.7483    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.1185    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -1.5829    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.0958    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    0.1528    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.1005    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.5892   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    2.0633   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -0.0909   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.0073    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.1671    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -0.6165    2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -2.7343    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -1.4539    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    0.2251   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.5512    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    2.2677   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    2.4970   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.2180   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -1.2073   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    0.1578   -2.8433 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