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
    2.5797    2.1558   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    1.2554   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.3289    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    0.3118    1.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -0.5927    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.4404    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -0.6225   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -1.7838   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.6973   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.8167   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    3.1908   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    2.1298    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.1553    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.4268    2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -0.8196   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -1.6850    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.8582   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -2.7091   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    1.5131   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    1.0485   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    0.6454   -0.3829 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