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
    5.9755   -0.1455   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348    0.4535    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.1591   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -1.2749   -0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    0.4412    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -0.1961   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    0.3441    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    1.4485    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -0.3558   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.0510   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -1.0614   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    1.3752   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    0.1325    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    0.2431   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    0.0327    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973   -1.2477   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    1.3894    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -1.1529   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -2.0265   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -0.9945   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -0.9519   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    1.5748   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    1.3557   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    2.1901    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.7714    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.8690    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    0.6708    1.5217 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