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
    2.8892   -0.7550    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -0.5314    0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.6661   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.5273   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    0.9647   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.1393   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.0280   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -1.2776   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -0.2722    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -0.8939    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -1.6730    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.0899    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    2.8804   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    2.4375   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    0.4952   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -2.0494   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.6313   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -1.1764   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.9467    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.7090    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.6874    1.8463 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