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
    3.8433   -2.7721    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.5544    2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.0166    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -1.6820    0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    0.2193    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    0.8336    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    0.4394    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -0.5908   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.2640   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.8227   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.7669   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.7149   -2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -0.5238   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -3.5612    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -3.0481    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425   -2.7762    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    0.6843    3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.8032    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    1.7038   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    1.5648   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    2.8252   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.1933   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -0.3277   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    1.2820   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -1.2887   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.7995    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -0.5331   -1.2856 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