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
    5.4316   -0.1137   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.0324   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.2734    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -0.5977    1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -0.1682    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.4124    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.2959    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -0.5226    2.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    0.0539    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.1845    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    1.2521    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    0.5562   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -1.0818    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -0.1257   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -1.0511   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    0.7642   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.1128   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.6896    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.4689    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    2.1505    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    0.8985    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    1.0076   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    1.3347   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -0.3257   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.9829   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -0.9768   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.1341    1.4871 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