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
    2.6827    0.8377    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    0.5352    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.6513    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -1.4446   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.9977   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -2.1439   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.0785   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.2728   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.1742    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.5529    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.9071    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.2292    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -2.7926   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -2.4353   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -0.4660   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    1.1710   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    1.9214   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.7034   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.7576    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.7556    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -0.8080    1.7324 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