Monomers

t-Butyl methyl fumarate

Identifiers

IUPAC name
4-O-tert-butyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-9(2,3)13-8(11)6-5-7(10)12-4/h5-6H,1-4H3/b6-5+
InchI Key
LEKWCGTZPGQABT-AATRIKPKSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)(C)OC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0573
H Bond Acceptors
4
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

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.9915   -1.5318    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.2622   -0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -0.1423   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -1.1652    0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    1.1255   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4294   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.5695   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.6356    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    1.0736   -0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    0.2962   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -0.2690    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -0.8555   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    1.2247   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311   -2.2425   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -1.9478    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -1.5028    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    1.9542   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    2.4816   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -1.3633    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    0.1130    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    0.0445    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.7727   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -0.7893   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.8344   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    1.9921    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.6367   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    0.6610   -0.0179 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers