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
    2.8274    1.6317    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    1.0730    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.2588    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.9057    0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.8663   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -2.1297    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.0613   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.8994   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    1.1346   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    1.1689   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    2.7187    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    1.3784    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -2.6713    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -2.6172   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.2596   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.7574   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -0.2720   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -1.3128   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    2.0517   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    1.2442    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    1.0911   -0.0372 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