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
    3.1737    1.2042   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.4257    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.3235   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.9534   -1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.4814    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.1119    1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.5710    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    0.7848    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -1.1654   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    2.2783   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.8562   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    1.0568   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -1.0440    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -1.6990    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -1.2638    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    1.6130    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.7683   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.9409    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.9406   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -2.2471   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -0.6807   -1.5543 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