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
    3.1970   -0.1520    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -0.2710    0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.8713    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    2.0062    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    0.7647   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.8563   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.5756   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.3109    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.4907   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.7340    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    0.0563    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.0531    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    1.7740   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    2.8341   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -1.1169   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -2.2217    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -0.6488    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.6447    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    0.0770   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    0.0330   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -1.5214   -1.1666 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