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
    5.1970    0.5914   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    0.3552    0.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.2306    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    0.3398   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.0104    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.1523    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.1062    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    0.0813   -0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -0.2863    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -0.2416    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.2918   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.4340    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    1.1228   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    0.6262   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.1957   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    1.5561   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -0.0828    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -0.3325    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -1.4871   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -0.9788   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -2.2831   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -0.0783    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -1.4980    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    0.1902   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    1.8377    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    1.5055   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    1.0221   -1.5800 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