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
    2.9021    0.6013    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    0.4145    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.8263   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.7496   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -1.0485   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.2402   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    0.0523   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    0.5755    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.2280   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.3153    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    1.3981    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.9490   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -2.4318   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -3.0698   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.3095   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    0.9718    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -0.2520    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    1.4136    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    1.0742   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.1237   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    1.4409   -1.1499 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