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
    3.6274    0.2149   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.6749   -0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    0.0273   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.9664   -1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    0.4775   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.5146    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.2392   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -1.6868   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    0.3900   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -0.7816   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    0.9137   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    0.2903   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    1.8449    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    2.0269    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -0.3122   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -2.1836   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -1.6148    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -2.1792   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.4496   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.3434    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.2043   -0.3513 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