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
    3.5504    0.0543   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.5214   -0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.2012   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    1.4237    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -0.4713    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.7422   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.3229    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    1.5118   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.5438    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -0.6078   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.0944   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    1.0475   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.2901   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -2.2654   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    0.7316    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    1.2526   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.9262    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    2.2937   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.3898    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -0.0198    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.0085   -0.2213 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