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
    3.6295   -0.0462    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.4514    0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.0788   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.9936   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.4050    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -1.3578    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    0.1456   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.6510   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.6080   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.0181    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    0.9707   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -0.8049   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.7445    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -1.7495    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -0.0256   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.5404    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.7143   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -0.2934   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.8522    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    2.0151    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.1380   -1.3113 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