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
    5.4793    0.7609    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.7743    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.1526   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -1.0749   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.1114   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -1.0403   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.9960   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.8666   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -0.0111    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    0.0073    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.1214   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.1803    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -1.2861    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -0.0358    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    1.7621    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    0.5015   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    0.6607    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.8224   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    0.6427   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.8923   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.7231   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    2.1102    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    1.0489    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.1775    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -2.0308   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.7011    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -1.1249    1.2545 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