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
    3.7502   -0.0370    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -0.1649    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.0254   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.8850    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -0.1316   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -0.9979   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -0.2639    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.4592   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.9762   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -0.9185    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    0.9032    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -1.1328   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    1.9572    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    1.1815   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.2541    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -1.1895   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -2.1386    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -2.0583   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.8924    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    1.8551    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.0702   -1.1026 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