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
    5.5208   -0.6313    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   -0.7661    0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    0.3109    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    1.4209   -0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    0.1751    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.2443   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    1.1485   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    2.1486   -0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.0543   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -0.2329   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    0.6368    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -1.6929    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.0157   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    0.1913    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -0.3817   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -1.5675    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -0.7574    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    2.2292   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    1.3324    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    1.2354    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    0.0374    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -2.3116   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.8377    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -2.0351   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.0890   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -0.3722   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.5747   -1.5364 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