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
    5.5324    0.7870   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    0.7305   -0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -0.3034   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -1.2218   -1.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.3505   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    0.6114    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.6300    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    1.5864    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -0.3609   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -0.3563    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -1.6043   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    0.8413   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -0.3694    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    0.7972   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    1.7857   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -0.0109    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.1661   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.4277    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -1.3622   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -2.3838   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -1.9960    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    0.7594   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    0.7952   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    1.7999   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -1.0704    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.6471    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -0.6429    1.5529 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