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
    3.1921   -0.5150    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.1657    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -1.0750   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -2.1796   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -0.7874   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -1.6939   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    0.5255   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    0.7329   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.6942    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -0.9768   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    0.4238    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -1.1715    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.5471   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -2.6411   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.3306   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    1.6167   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    0.9974   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.1276   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.5016    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.0646    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    1.7558    1.5414 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