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
    5.3368    1.1581   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    0.7633   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -0.4569   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.1966   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -0.8834   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -0.1125   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.5383   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -1.6435   -0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.2890    0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    0.0219    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -0.1987   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.2812    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -1.1122    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    2.1967    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    1.1613   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    0.5410    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -1.8359   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    0.8616    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -0.2319   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    0.6306   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -1.1774   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    2.1514    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.3348    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.2344    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -0.7653    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -1.8150    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -1.6581    1.6025 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