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
    4.0848    0.9090    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    0.2046    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -0.8480   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -1.1484   -0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -1.6351   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -1.5891   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455   -0.6774   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.2047    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.7452   -0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.1720    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.6022   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -0.1133   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -0.0319    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.3690    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    0.2402    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.6896    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -2.4500   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -2.3304   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    2.2131    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.6826   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    2.0057    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    0.3445   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -1.2033   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388    0.3654    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -0.8189    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.3342    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    0.9224    2.2196 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