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
    3.4378    1.0101    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0594    0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.4837    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.7235    0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.4616   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -1.7518   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.0806   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -1.0158   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.8378    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.1753    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    0.5748    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.9625    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -2.1517   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.4241   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.7534   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -0.5908   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -1.5898   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -1.7304    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    1.8400    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    0.2579    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    0.9569    0.7200 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