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
    3.1427    0.6880   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    0.4971   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.6187   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -1.4609    0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.8200    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.8940    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    0.1508   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.3112    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    1.5334    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -0.1844   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.7245   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    1.6085   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -2.0651    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -2.5985    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    0.2066   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -0.3473    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.2693   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    0.4688   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    1.4894    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    2.1496   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    2.0529    0.1808 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