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
    3.3071    0.0056   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -0.4410   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -0.0472   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    0.6632    0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.4523   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -1.2051   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -0.0204    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.5620    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    1.4978    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -0.0079   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.6202    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    1.0713   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.5164   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -1.5206   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.3561   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    0.0994    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -0.6229    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -1.5604    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.8098   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    1.8567    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    1.9287    0.8945 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