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
    5.3703    0.6927    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    0.4040    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -0.6482   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -1.3549   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.9322   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -0.1697   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -0.4441   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -1.3794   -1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.3690    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.2311    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    0.3429   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -1.1134    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.3158    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    0.2900   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.7819    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    0.1760    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.7703   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    0.6502    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    1.0669   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.6644   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368    0.7282   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -1.2434    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -1.2204    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -1.9232    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    1.9123    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    0.8728    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    2.0298    1.3655 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