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
    2.9915   -0.8013    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -0.4034    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.4544    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.8924    1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -0.0230   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    0.4235   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.0965   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.4550   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    0.7555    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    0.0860    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -1.2279    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -1.5622    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.7462   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    0.4747   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -1.1466   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    0.5185   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    1.5012   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -0.1494   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    1.7424    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    0.2433    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.8394    1.4462 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