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
    3.3807    0.5581   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.0643   -1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.1018   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.5895    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -0.3963   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -0.8951   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.3408    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.9149    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.0968    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.3097   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.0178   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    1.3249   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.9315   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -1.2597   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.9291    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.7254    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -1.9810    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.2798   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    1.6539    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    1.5232    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    1.0330    2.1761 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