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
    3.5843   -0.4985   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.1083   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.0454    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -0.3515    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.3491   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    0.6528   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4111    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -0.9600    1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.8518   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -1.6111   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.0273   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -0.2849    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.6186   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    0.9455   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    1.1157    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -1.4565    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -0.8656    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -1.5700    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    1.8358   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.9161    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.0826   -1.0978 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