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
    3.6242   -0.3458    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.3153    0.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -0.1346    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.0991   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.4827    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    1.5140    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.0144   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.4522   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.7907   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -1.4399    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146   -0.0829    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.0585   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    1.9260    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    1.9695    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.0935   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -1.8336   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -1.4453    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -1.9979   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    1.8455   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    0.6337    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    0.3332   -0.7156 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