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
    5.5776    0.2993    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.4871    0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -0.4808   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.5006   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.3357   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    0.7085    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    0.8223    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    1.7986    0.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -0.2109   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -0.1961   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.4903   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.0225    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.9351   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -0.3487   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    1.3114    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -0.1791    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -1.1434   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.5157    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -1.3297   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -2.0580   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -2.1437   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.3883    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.6382    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    1.0298    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.5935   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    1.1155   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    1.8493   -0.4338 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