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
    5.5281   -0.4630   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -0.4097    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.0303   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    0.3878   -1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.0842   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -0.2850    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.2499    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.6099    1.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.1895   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    0.2207    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    0.7475   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -1.1852    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    1.1120    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -0.0413   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -1.4836    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    0.1512    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.4330   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.6349    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.0841   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.7745   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    0.7057   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.8902   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.2520    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.3934    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    1.8045    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    1.6940    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    0.4792    2.1906 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