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

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
    2.8645    0.2791    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1819    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.4991   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.0568   -1.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -0.5738   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -1.2364   -2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0808   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    1.5635   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -0.4877    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.3438    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -0.1991    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -0.2353    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.3124   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -1.7111   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.1698   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    1.9444   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.9043    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.0927   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -1.5902    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.2802    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -0.0386    1.9027 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