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
    3.2803    0.9515    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -0.0499   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    0.2349   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.4547    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -0.8127   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -2.0694   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.4752   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    0.2306    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.4033   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.6293    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    1.1858   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    1.8862    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -2.3888   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -2.8315   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -1.3551   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.3200    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -0.0215    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -0.0191    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.0732   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    0.3788   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    1.4214   -1.1414 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