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
    2.7257   -0.5032   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.3036   -0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    0.4960    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.0481    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    0.6570    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.4304    1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -0.0116    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -1.5168    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    0.4175   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -0.7609   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.2951   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.4374   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    1.9228    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.6080    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    0.3011    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -1.9406   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -1.7756    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -1.8906   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    0.3695   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    1.4962   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -0.1862   -1.8920 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