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
    3.6480   -0.5148   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -0.6801    0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.1706   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.5076   -1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.3676    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.0733    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.2041   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.2707    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    1.6989   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -1.2827   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    0.4882   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6639    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -1.2560    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -1.5023    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.1664   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.0593   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    0.1057    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -1.3772    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    2.0754   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    2.1806    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    2.0059   -1.4130 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