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
    3.1176    1.0530   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    0.7505   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -0.4894    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -1.3029    0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -0.8269    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -2.0249    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    0.1287   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.5141   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    1.3828    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.2494   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.9911   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    1.0677    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -2.7496    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.2966    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    0.4750   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -1.3873   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.2463   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -0.7496    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    1.7419    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    2.1480    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    1.1069    1.5961 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