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
    3.2919   -0.6458    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.5338    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.6023   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.4693   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    0.7914   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    1.8945   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.1901    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.5538   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2838    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -1.3547   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -1.0334    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    0.3317    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.6521   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.1609   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -0.3391    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -1.5333   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -2.0791    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -2.1677    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    1.2433    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.4581    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    0.4597   -0.6778 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