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

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
    2.1896    1.9908   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.1189   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.2497   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.6268   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.1559   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.4202   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.6274    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.0744    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    0.4327   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    2.5309    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    2.7426   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    1.4446   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -3.0935   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.7935   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -1.4145    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -0.8209    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    0.8381    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.1939    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.4251   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    0.3041   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    0.2552   -1.8006 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