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
    5.9741    0.3256    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    0.6146   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    0.0200    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -0.8359    1.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.3681   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.2053    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.1539   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    0.9986   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -0.4625    0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.2200    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    1.2325    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -1.0510    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -0.6383   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891   -0.0757   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126   -0.4185    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    1.2877    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.1046   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -0.9401    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    1.8379   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    1.3078    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    1.6996    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.6880    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.9184    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -2.1303    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -1.7492   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.1807   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.4368   -2.0112 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