Monomers

Butyric acid, 3-methyl-2-methylene-, methyl ester

Identifiers

IUPAC name
methyl 3-methyl-2-methylidenebutanoate
InchI
InChI=1S/C7H12O2/c1-5(2)6(3)7(8)9-4/h5H,3H2,1-2,4H3
InchI Key
IJMWNARRWGXIEF-UHFFFAOYSA-N
SMILES
COC(=O)C(=C)C(C)C
Canonical SMILES
CC(C)C(=C)C(=O)OC
Isomeric SMILES
CC(C)C(=C)C(=O)OC
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
    3.2903   -1.1510   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.1930   -1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.1588   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    0.7945   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -0.1913   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.2105   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    0.8928    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.7031   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    1.1118    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -1.2855   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -2.0540   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.2588   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.2901   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -2.0084   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    1.8445   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.1883    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    0.5684   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    1.5982    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    2.1596    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    0.8714    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    0.4451    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  6 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