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
    3.4941    0.4198   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.1922   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    0.3596   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.4319    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -0.2824   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.4113   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.3758    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -0.3515    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.4823    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.9231    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.4092   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    1.1422   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -1.8429   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.8737   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.4040   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.5485   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.2121    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.3254    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    1.4473    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.3142    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.3531    2.3859 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