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
    5.0910   -1.6764    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.4023    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.2488    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -1.2497    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    1.0291   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    1.3632   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    0.5543    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -0.6544    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.1444    0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    0.4329    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.1760    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.6918   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    1.3938    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -2.3702   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -2.1115    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -1.6082    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666    1.8456   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    2.4465   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    0.4927    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.3095    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -1.1856    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -1.6204   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.8997   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.3928   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    2.1864    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    0.8743    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    1.8341   -0.8964 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