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
    5.3951   -0.2661    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -0.3049    1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.0914    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114    0.4731   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    0.0559   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.4292   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    0.3808   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.7139   -2.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -0.0540   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.1146   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    1.1952   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -1.1082   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.6108    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -0.7658    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.8004    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -0.7655    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -0.2873    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.7599   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    1.9704    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    1.5615   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    1.0027   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -2.0854   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -0.7551   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -1.2346   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -0.7352    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    0.1066    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -1.5997    1.4635 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