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
    5.5237   -0.5204   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -0.3202   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    0.6820   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    1.4572   -1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8730   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    0.0978   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.3092   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    1.2526   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.4900    0.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -0.2522    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.0992    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -1.3244    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -0.3664   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -0.0287    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -0.1757   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.6229   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    1.6889   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.7065    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    1.5190    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    1.0052    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    1.7930    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -1.1419    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -1.2919    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -2.3161    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -0.9669   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.8935   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    0.6406   -1.1261 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