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
    3.1686    0.5617    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.3989    0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -0.7245   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -1.5822   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -0.8469   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.9153   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.2233    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    1.5499   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -0.1663    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    0.0767    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    1.6451    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0556   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -2.6669   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -2.0331   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.2726    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    2.0908   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    2.2470    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    1.5086   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    0.6374    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.2631   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.0692    0.6972 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