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
    3.1779    0.7322   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.3535   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -0.1558    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -0.2915    1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -0.5235    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.0067    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.3290   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -0.8341   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.1449   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    1.5134   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -0.1778   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    1.1454    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -1.1276    2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -1.2754    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.8642   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -0.1741    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -1.8715   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -0.7495   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.2722   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    1.6599   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    1.5594   -0.6880 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