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
    5.4100    0.4031    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.2735    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.3940   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -0.8757   -1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.5126   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.0251   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -0.1744   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -0.8024   -1.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.3325    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    0.1452   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    0.7637    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -1.3388   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    0.8189   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -0.4233    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    0.2954   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    1.4001    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -1.0478   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.5054    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    0.0816    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.9413    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    1.7470    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -1.9433    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7094   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -1.5866    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.2143   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    1.7181   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.1933   -2.2455 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