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
    3.6092   -0.1768    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -0.7300    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.1102   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    1.3295    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.4258   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.7007   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.4930   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.2780    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.2295   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    0.8379   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -0.8099   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.0056    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.3701   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -2.1430   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.2227   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    1.0140    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.1460    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    2.3854    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.9969    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -0.6932   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    0.4535   -0.5845 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