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
    3.5987    4.4327   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.1329   -1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.8414   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    3.7649   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    1.4731   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.1523    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.2075    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -1.0712   -0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -0.6042    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.9372    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.8760    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -2.3059   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -1.9959    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    4.6167   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    5.1861   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    4.4332   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.7094   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.8983    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -3.5457    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488   -3.4602    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.2829    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -3.0519   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -2.8041   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -1.4036   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -2.8533    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -2.1445    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -1.0969    1.5402 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