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
    3.6468    0.0174   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.5010   -0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.2653   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    1.5115   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.3609   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -1.6731   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    0.4711   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.4522   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    1.2507    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.6432    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.8721   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    0.5711   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -2.2840   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -2.1604   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.2117   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -1.1368    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.1464   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -0.9741   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    1.6845    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.5702    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    2.0717    0.9890 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