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
    5.4955    0.0378   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -0.1025   -0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -1.2777   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653   -2.3357   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -1.3728   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.3040   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.4258   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -1.5116   -0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.7021    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.6406    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.0258    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.1543   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -0.3392    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160   -0.1028   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    1.0922    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068   -0.6856    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -2.3351   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.6442   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    2.7964    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    2.0116    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    2.3103   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.9671   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    0.4860   -1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.5356   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.7458    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    0.2158    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -1.1471    0.6953 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