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
    5.4299    0.7591   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.4816   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.5122    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -1.2528    1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.7407    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -0.0182    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.2785    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -1.2267    1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    0.4465   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    0.1591   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    0.3067    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -1.2404   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    1.1263   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    1.1920   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    1.4781    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -0.1455   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.5508    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.7820   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -0.6814    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    1.0248    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.6323    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -1.8786    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -1.2644   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.6767   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.7111   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383    1.2686   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428    2.0988   -1.0567 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