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
    5.6197    0.0832   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    0.4033   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -0.5549   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -1.7237   -0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.2343   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.2271   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -1.0124   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -1.9513   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    0.2441    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476    0.4711    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    1.9428    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    0.1577   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.3846    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.7294   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   -0.3121    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    0.9453   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.7399    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.2468   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    2.0832    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    2.4837   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    2.2866    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -0.9234   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    0.7262   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    0.4943   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   -1.3096    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.6682    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    0.2164    1.7870 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