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
    3.5548   -0.0594    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    0.5373    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -0.1470    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -1.3788    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    0.4595    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    1.7186   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -0.3432    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.4312   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.5195   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    0.7682    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -0.4359   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -0.8784    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.3181   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    2.1759   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.7915    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -1.1547   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.3436   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -1.6015   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -0.1627   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    1.3495    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.8813   -1.2675 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