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
    3.1760    1.0070   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    0.7374   -0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -0.5727   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -1.4636   -0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -0.8586   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -2.0891   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    0.2366   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.1630    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.2579   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.1914    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.0292   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    1.9731    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -2.8972   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -2.3168   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    0.8361   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    0.9182    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.0577    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    2.2159    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -0.5502    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.6414   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.0009   -1.3082 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