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
    3.1551    1.0769    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.6827    0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.4372   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -1.1611   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -0.8298   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.9201   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.0296    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.4006   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.6399    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.1418    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.9063   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.5116    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -2.5128   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -2.2038   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.0548    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    1.8351    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    1.9547    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.5277   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -0.6598   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    0.0199    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -1.6082    0.5336 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