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
    2.7307    1.1691    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.7388    0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -0.5804   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.3520   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -1.1064   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -2.3689   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.2407   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    0.3830    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.8952   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    0.9210    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.6853   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    2.2541    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -2.7936   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -3.0165   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.7976   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.8404    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -0.4329    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    1.1874    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816    1.6422   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    1.4297   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.5427   -2.1853 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