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
    3.0989    1.2965   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.8999    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -0.4300    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -1.2889    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -0.8224    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -2.1007    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    0.1922    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.4895    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    1.0143   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    1.3232    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    0.6404   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    2.3086   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -2.4316    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -2.8416    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    0.8590    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    0.3192    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -1.1674   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -1.0574    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.0450   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.5782   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.1532   -1.1243 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