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
    5.4983    0.3707   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    0.3172   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    1.2470    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    2.1109    0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    1.2024    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.2954   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    0.3182    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    1.1692    0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -0.6278   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.6448   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -1.8201   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    0.6022   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.8230    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -0.6148   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    0.6140    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    1.1233   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.9430    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.4723   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -1.7625   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -2.7895   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -1.8925   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.4117   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301    0.4280   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    0.9308   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -1.3799    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    0.1734    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -1.4304    1.7640 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