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
    5.5021   -0.1504   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -0.0429   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -0.6999   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -1.4313   -1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -0.5094   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.2641    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.5130    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    1.2725    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -0.0747   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.1004    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    1.5025    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.4451    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -0.7295   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996   -0.1803   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.7481    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -1.0955   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.0188   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    0.7767    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    1.5423   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    1.9937    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    2.1579   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -1.4301    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.1884    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -0.4764    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -1.7644   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -0.6872   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -0.3235   -0.9265 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