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
    2.8548   -0.8602   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -0.5449    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    0.6270   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    1.3736   -1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.0012   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    2.1259   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.1222    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -0.1566    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -1.2298   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -1.0640   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -1.7474    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    0.0122    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    2.4039   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    2.7436   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    0.4952    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    0.7394    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.3982    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -1.0314    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -1.7527   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.0822   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.7767   -0.0656 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