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
    5.5171    0.3694    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    0.3727    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -0.3313   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.0113   -1.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.3269   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    0.3948    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.4613    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    1.1613    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.2192   -0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -0.1895   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -1.0755   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -0.6237    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.2041   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    0.7496    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.6216    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    1.1215   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -0.9073   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.9564    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -1.7748   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.4786   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -1.7385   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -1.4331    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -1.0059    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    0.2188    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    1.1793   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    1.8139   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    1.7342    0.3088 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