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
    3.4372   -0.0836   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.4118    0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.0668   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -1.0257   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.5522    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    1.5635    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.0718    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -1.3820    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    0.2176   -1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.0079   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.5979    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.0903    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.9150    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    2.0126    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    0.6976    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -1.6412    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.5053    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.0175   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    0.2683   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    1.1454   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.6334   -1.6111 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