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
    4.0300    0.9650    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.1053    0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -1.2565    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -1.6667    0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -2.2508    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -2.0616    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.8323   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.3258    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -0.8539   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    0.3089   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.2441   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    1.0895    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -0.1098   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.2573   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    0.4378    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    1.8686    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -3.3014    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -3.0056   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    0.6377   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    1.9666   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    1.8386   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.1945    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.6475    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    2.1279    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -0.6919    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    0.7621   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -0.7464   -1.5934 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