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
    3.1644    0.7711    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.1234    0.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4188    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    1.6664    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -0.4657   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -1.7542   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.1549   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.0376    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -0.9325   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    1.0809    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    1.6403    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    0.2147    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -2.2041    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -2.4068   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    0.7615   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.0196    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    0.6964    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    2.0505    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -1.5313   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.5096   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -1.5850   -0.5183 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