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
    5.8459   -0.6483    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -0.2639    1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -0.5375    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -1.1601   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.1258    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -0.4314   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.0260    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.5946    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.3210   -0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    0.0842   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -0.3167   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5987   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -0.5297    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -1.4982    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    0.1905    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -1.0090    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    0.4169    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.9577   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -1.2702   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    0.4441   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -0.3982   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    2.0108   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    1.9577    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    1.9982   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -0.8953    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -1.3893    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    0.1968    1.6977 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