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
    3.2616    0.7883   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.5705   -0.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -0.5639    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -1.4111    0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -0.8175    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.9129    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.1409   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    1.5013    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -0.3660   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -0.0529    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    1.6842    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    0.9271   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -2.1483    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -2.6039    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    0.1650   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    2.0216   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    1.3589    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    2.0992   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -1.3264   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.4453    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.3910   -0.9709 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