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
    3.2732   -0.2342    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -0.3466    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    0.7643   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    1.8368   -0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    0.6777   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.7355   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -0.5841   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -0.9603    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -0.4661   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.8145    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.5260   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.8839    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.7264   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    2.6247   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.4329   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -0.1282    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.4070    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -1.7884    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -1.4898   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.1578   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    0.2253    0.4149 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